1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea

C17H21N5O2 — CID 94058390

IUPAC1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(-n2cccn2)cc1)N[C@H]1CCCCNC1=O
InChIInChI=1S/C17H21N5O2/c23-16-15(4-1-2-9-18-16)21-17(24)19-12-13-5-7-14(8-6-13)22-11-3-10-20-22/h3,5-8,10-11,15H,1-2,4,9,12H2,(H,18,23)(H2,19,21,24)/t15-/m0/s1
InChIKeyLCJCVYZJKHXMLL-HNNXBMFYSA-N
MW327.39 g/mol
LogP1.34
Rot. Bonds4

About 1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea

1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 94058390) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
PubChem CID94058390
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(-n2cccn2)cc1)N[C@H]1CCCCNC1=O
InChIInChI=1S/C17H21N5O2/c23-16-15(4-1-2-9-18-16)21-17(24)19-12-13-5-7-14(8-6-13)22-11-3-10-20-22/h3,5-8,10-11,15H,1-2,4,9,12H2,(H,18,23)(H2,19,21,24)/t15-/m0/s1
InChIKeyLCJCVYZJKHXMLL-HNNXBMFYSA-N
XLogP1.34
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea with MolForge

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Related Compounds

1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 97078096
1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 51084223
1-[(3R)-2-oxopiperidin-3-yl]-3-[(4-pyridin-3-ylphenyl)methyl]urea
CID 97078513
1-[(3R)-2-oxopiperidin-3-yl]-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]urea
CID 96990226
1-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-oxoazepan-3-yl)urea
CID 51084089
N-(2-oxoazepan-3-yl)-4-pyrazol-1-ylbenzenesulfonamide
CID 3770703
N-[(4-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 119290427
1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94221416
1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058453
1-(2-hydroxycyclohexyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 110933218
1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 97071107
1-amino-N-[(4-pyrazol-1-ylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119290430

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (CID 94058390) is 1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea is O=C(NCc1ccc(-n2cccn2)cc1)N[C@H]1CCCCNC1=O.
What is the InChIKey of 1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is LCJCVYZJKHXMLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-16-15(4-1-2-9-18-16)21-17(24)19-12-13-5-7-14(8-6-13)22-11-3-10-20-22/h3,5-8,10-11,15H,1-2,4,9,12H2,(H,18,23)(H2,19,21,24)/t15-/m0/s1.
What are the key properties of 1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 327.39 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 94058390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).