[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone

C21H18ClN5O — CID 53165100

IUPAC[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C21H18ClN5O/c22-15-6-3-5-14(11-15)19-12-16-13-26(9-4-10-27(16)25-19)21(28)20-17-7-1-2-8-18(17)23-24-20/h1-3,5-8,11-12H,4,9-10,13H2,(H,23,24)
InChIKeyNTKZWOWSVWOPAV-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.13
Rot. Bonds2

About [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone

[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone (PubChem CID 53165100) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone
PubChem CID53165100
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C21H18ClN5O/c22-15-6-3-5-14(11-15)19-12-16-13-26(9-4-10-27(16)25-19)21(28)20-17-7-1-2-8-18(17)23-24-20/h1-3,5-8,11-12H,4,9-10,13H2,(H,23,24)
InChIKeyNTKZWOWSVWOPAV-UHFFFAOYSA-N
XLogP4.13
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone
CID 53165105
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
4-(1H-indazole-3-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102847847
3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one
CID 86937466
furan-3-yl-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 53165032
(4-cyclopropyl-1,4-diazepan-1-yl)-(1H-indazol-3-yl)methanone
CID 49077810
2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 53165053
1-(azepan-1-yl)-2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]ethanone
CID 17407477
[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone
CID 53186234
1H-indazol-3-yl-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30951232
[5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 175649696
[4-(hydroxymethyl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 54878386

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone?
The IUPAC name of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone (CID 53165100) is [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone.
What is the SMILES notation for [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone?
The canonical SMILES for [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone is O=C(c1n[nH]c2ccccc12)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1.
What is the InChIKey of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone?
The InChIKey is NTKZWOWSVWOPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-15-6-3-5-14(11-15)19-12-16-13-26(9-4-10-27(16)25-19)21(28)20-17-7-1-2-8-18(17)23-24-20/h1-3,5-8,11-12H,4,9-10,13H2,(H,23,24).
What are the key properties of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone?
[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone has a molecular weight of 391.86 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 53165100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).