1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea

C25H31N5O2 — CID 167766339

IUPAC1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
SMILESCC(CCc1ccc(O)cc1)NC(=O)Nc1cc2n(n1)CCCN(Cc1ccccc1)C2
InChIInChI=1S/C25H31N5O2/c1-19(8-9-20-10-12-23(31)13-11-20)26-25(32)27-24-16-22-18-29(14-5-15-30(22)28-24)17-21-6-3-2-4-7-21/h2-4,6-7,10-13,16,19,31H,5,8-9,14-15,17-18H2,1H3,(H2,26,27,28,32)
InChIKeyAQZNNADBDXZULL-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.14
Rot. Bonds7

About 1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea

1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea (PubChem CID 167766339) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
PubChem CID167766339
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
SMILESCC(CCc1ccc(O)cc1)NC(=O)Nc1cc2n(n1)CCCN(Cc1ccccc1)C2
InChIInChI=1S/C25H31N5O2/c1-19(8-9-20-10-12-23(31)13-11-20)26-25(32)27-24-16-22-18-29(14-5-15-30(22)28-24)17-21-6-3-2-4-7-21/h2-4,6-7,10-13,16,19,31H,5,8-9,14-15,17-18H2,1H3,(H2,26,27,28,32)
InChIKeyAQZNNADBDXZULL-UHFFFAOYSA-N
XLogP4.14
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea with MolForge

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Related Compounds

N-[(2S)-4-phenylbutan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 41453775
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-phenylbutan-2-yl)benzamide
CID 17200373
N-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)naphthalene-1-carboxamide
CID 167862401
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 99939718
(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone
CID 50976050
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 51943947
1-[(3,4-dichlorophenyl)methyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 38102463
(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 95141808
N-[(2R)-4-phenylbutan-2-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 97104398
5-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 137452745
5-benzyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50983965
1-(2-tert-butylphenyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 168974121

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea?
The IUPAC name of 1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea (CID 167766339) is 1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea.
What is the SMILES notation for 1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea?
The canonical SMILES for 1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea is CC(CCc1ccc(O)cc1)NC(=O)Nc1cc2n(n1)CCCN(Cc1ccccc1)C2.
What is the InChIKey of 1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea?
The InChIKey is AQZNNADBDXZULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-19(8-9-20-10-12-23(31)13-11-20)26-25(32)27-24-16-22-18-29(14-5-15-30(22)28-24)17-21-6-3-2-4-7-21/h2-4,6-7,10-13,16,19,31H,5,8-9,14-15,17-18H2,1H3,(H2,26,27,28,32).
What are the key properties of 1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea?
1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea has a molecular weight of 433.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea is sourced from PubChem (CID 167766339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).