6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one

C108H116N22O5S2 — CID 158250558

IUPAC6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NC(CCCc2ccc3c(=O)[nH][nH]c3c2)c2ccccc2)s1.Cc1cnc(NCCC(Cc2ccccc2)Cc2ccc3c(=O)[nH][nH]c3c2)s1.Cn1cnc(NC(CCCc2ccc3c(=O)[nH][nH]c3c2)c2ccccc2)c1.Cn1cnc(NCCC(Cc2ccccc2)Cc2ccc3c(=O)[nH][nH]c3c2)c1.O=c1[nH][nH]c2cc(CCCC(Nc3ccccn3)c3ccccc3)ccc12
InChIInChI=1S/C22H25N5O.C22H24N4OS.C22H22N4O.C21H23N5O.C21H22N4OS/c1-27-14-21(24-15-27)23-10-9-18(11-16-5-3-2-4-6-16)12-17-7-8-19-20(13-17)25-26-22(19)28;1-15-14-24-22(28-15)23-10-9-18(11-16-5-3-2-4-6-16)12-17-7-8-19-20(13-17)25-26-21(19)27;27-22-18-13-12-16(15-20(18)25-26-22)7-6-10-19(17-8-2-1-3-9-17)24-21-11-4-5-14-23-21;1-26-13-20(22-14-26)23-18(16-7-3-2-4-8-16)9-5-6-15-10-11-17-19(12-15)24-25-21(17)27;1-14-13-22-21(27-14)23-18(16-7-3-2-4-8-16)9-5-6-15-10-11-17-19(12-15)24-25-20(17)26/h2-8,13-15,18,23H,9-12H2,1H3,(H2,25,26,28);2-8,13-14,18H,9-12H2,1H3,(H,23,24)(H2,25,26,27);1-5,8-9,11-15,19H,6-7,10H2,(H,23,24)(H2,25,26,27);2-4,7-8,10-14,18,23H,5-6,9H2,1H3,(H2,24,25,27);2-4,7-8,10-13,18H,5-6,9H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyGGQVJWCVLWFHAJ-UHFFFAOYSA-N
MW1866.40 g/mol
LogP21.01
Rot. Bonds37

About 6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one

6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one (PubChem CID 158250558) has the molecular formula C108H116N22O5S2 and a molecular weight of 1866.40 g/mol. Its IUPAC name is 6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one
PubChem CID158250558
Molecular FormulaC108H116N22O5S2
Molecular Weight1866.40 g/mol
Exact Mass1864.89
IUPAC Name6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NC(CCCc2ccc3c(=O)[nH][nH]c3c2)c2ccccc2)s1.Cc1cnc(NCCC(Cc2ccccc2)Cc2ccc3c(=O)[nH][nH]c3c2)s1.Cn1cnc(NC(CCCc2ccc3c(=O)[nH][nH]c3c2)c2ccccc2)c1.Cn1cnc(NCCC(Cc2ccccc2)Cc2ccc3c(=O)[nH][nH]c3c2)c1.O=c1[nH][nH]c2cc(CCCC(Nc3ccccn3)c3ccccc3)ccc12
InChIInChI=1S/C22H25N5O.C22H24N4OS.C22H22N4O.C21H23N5O.C21H22N4OS/c1-27-14-21(24-15-27)23-10-9-18(11-16-5-3-2-4-6-16)12-17-7-8-19-20(13-17)25-26-22(19)28;1-15-14-24-22(28-15)23-10-9-18(11-16-5-3-2-4-6-16)12-17-7-8-19-20(13-17)25-26-21(19)27;27-22-18-13-12-16(15-20(18)25-26-22)7-6-10-19(17-8-2-1-3-9-17)24-21-11-4-5-14-23-21;1-26-13-20(22-14-26)23-18(16-7-3-2-4-8-16)9-5-6-15-10-11-17-19(12-15)24-25-21(17)27;1-14-13-22-21(27-14)23-18(16-7-3-2-4-8-16)9-5-6-15-10-11-17-19(12-15)24-25-20(17)26/h2-8,13-15,18,23H,9-12H2,1H3,(H2,25,26,28);2-8,13-14,18H,9-12H2,1H3,(H,23,24)(H2,25,26,27);1-5,8-9,11-15,19H,6-7,10H2,(H,23,24)(H2,25,26,27);2-4,7-8,10-14,18,23H,5-6,9H2,1H3,(H2,24,25,27);2-4,7-8,10-13,18H,5-6,9H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyGGQVJWCVLWFHAJ-UHFFFAOYSA-N
XLogP21.01
TPSA377.71 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001866.40
LogP ≤ 521.01
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Analyze 6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[(1-methylimidazol-4-yl)amino]-1-phenylbutan-2-yl]oxy-1,2-dihydroindazol-3-one;6-[1-phenyl-4-(pyridin-2-ylamino)butan-2-yl]oxy-1,2-dihydroindazol-3-one;6-[3-phenyl-3-(pyridin-2-ylamino)propoxy]-1,2-dihydroindazol-3-one;6-[1-phenyl-4-(1,2,4-triazin-3-ylamino)butan-2-yl]oxy-1,2-dihydroindazol-3-one;6-[3-phenyl-3-(1,2,4-triazin-3-ylamino)propoxy]-1,2-dihydroindazol-3-one
CID 159232875
4-(3-oxo-1,2-dihydroindazol-6-yl)-N-pyridin-2-ylbutanamide
CID 58935896
6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one
CID 58935916
3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]-N-pyridin-2-ylpropanamide
CID 58935827
ethane;5-methyl-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 91452477
5-methyl-N-(2-phenylpropyl)-1,3-thiazol-2-amine
CID 83291327
N-(2-imidazol-1-ylethyl)-5-methyl-1,3-thiazol-2-amine
CID 130782234
N-[1-[4-(1-phenylpropan-2-yl)phenyl]ethyl]pyridin-2-amine
CID 160750901
(1-benzhydrylcyclopropyl)-[(5-methyl-1,3-thiazol-2-yl)amino]methanol
CID 89274989
2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 95636435
N-[3-(4-methoxyphenyl)-3-phenylpropyl]pyridin-2-amine
CID 54373068
1-phenyl-N-propyl-4-pyridin-3-ylbutan-1-amine
CID 104737019

Frequently Asked Questions

What is the IUPAC name of 6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one (CID 158250558) is 6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one is Cc1cnc(NC(CCCc2ccc3c(=O)[nH][nH]c3c2)c2ccccc2)s1.Cc1cnc(NCCC(Cc2ccccc2)Cc2ccc3c(=O)[nH][nH]c3c2)s1.Cn1cnc(NC(CCCc2ccc3c(=O)[nH][nH]c3c2)c2ccccc2)c1.Cn1cnc(NCCC(Cc2ccccc2)Cc2ccc3c(=O)[nH][nH]c3c2)c1.O=c1[nH][nH]c2cc(CCCC(Nc3ccccn3)c3ccccc3)ccc12.
What is the InChIKey of 6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one?
The InChIKey is GGQVJWCVLWFHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.C22H24N4OS.C22H22N4O.C21H23N5O.C21H22N4OS/c1-27-14-21(24-15-27)23-10-9-18(11-16-5-3-2-4-6-16)12-17-7-8-19-20(13-17)25-26-22(19)28;1-15-14-24-22(28-15)23-10-9-18(11-16-5-3-2-4-6-16)12-17-7-8-19-20(13-17)25-26-21(19)27;27-22-18-13-12-16(15-20(18)25-26-22)7-6-10-19(17-8-2-1-3-9-17)24-21-11-4-5-14-23-21;1-26-13-20(22-14-26)23-18(16-7-3-2-4-8-16)9-5-6-15-10-11-17-19(12-15)24-25-21(17)27;1-14-13-22-21(27-14)23-18(16-7-3-2-4-8-16)9-5-6-15-10-11-17-19(12-15)24-25-20(17)26/h2-8,13-15,18,23H,9-12H2,1H3,(H2,25,26,28);2-8,13-14,18H,9-12H2,1H3,(H,23,24)(H2,25,26,27);1-5,8-9,11-15,19H,6-7,10H2,(H,23,24)(H2,25,26,27);2-4,7-8,10-14,18,23H,5-6,9H2,1H3,(H2,24,25,27);2-4,7-8,10-13,18H,5-6,9H2,1H3,(H,22,23)(H2,24,25,26).
What are the key properties of 6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one?
6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one has a molecular weight of 1866.40 g/mol, XLogP of 21.01, 37 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-benzyl-4-[(1-methylimidazol-4-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[2-benzyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]butyl]-1,2-dihydroindazol-3-one;6-[4-[(1-methylimidazol-4-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-phenylbutyl]-1,2-dihydroindazol-3-one;6-[4-phenyl-4-(pyridin-2-ylamino)butyl]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 158250558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).