1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea

C17H21N5O2 — CID 97078096

IUPAC1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(-c2ccn[nH]2)cc1)N[C@H]1CCCCNC1=O
InChIInChI=1S/C17H21N5O2/c23-16-15(3-1-2-9-18-16)21-17(24)19-11-12-4-6-13(7-5-12)14-8-10-20-22-14/h4-8,10,15H,1-3,9,11H2,(H,18,23)(H,20,22)(H2,19,21,24)/t15-/m0/s1
InChIKeyOPSLBJIBNKUVEX-HNNXBMFYSA-N
MW327.39 g/mol
LogP1.54
Rot. Bonds4

About 1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea

1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea (PubChem CID 97078096) 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-(1H-pyrazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
PubChem CID97078096
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(-c2ccn[nH]2)cc1)N[C@H]1CCCCNC1=O
InChIInChI=1S/C17H21N5O2/c23-16-15(3-1-2-9-18-16)21-17(24)19-11-12-4-6-13(7-5-12)14-8-10-20-22-14/h4-8,10,15H,1-3,9,11H2,(H,18,23)(H,20,22)(H2,19,21,24)/t15-/m0/s1
InChIKeyOPSLBJIBNKUVEX-HNNXBMFYSA-N
XLogP1.54
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94058390
1-[(3R)-2-oxopiperidin-3-yl]-3-[(4-pyridin-3-ylphenyl)methyl]urea
CID 97078513
1-(dicyclopropylmethyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 71893433
1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 51084223
1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058453
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058445
1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 96518795
1-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-oxoazepan-3-yl)urea
CID 51084089
1-amino-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 61239452
1-[[(3S)-oxolan-3-yl]methyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 94181232
1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 97071107
2-cyclopropyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
CID 79506463

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea (CID 97078096) is 1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea is O=C(NCc1ccc(-c2ccn[nH]2)cc1)N[C@H]1CCCCNC1=O.
What is the InChIKey of 1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The InChIKey is OPSLBJIBNKUVEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-16-15(3-1-2-9-18-16)21-17(24)19-11-12-4-6-13(7-5-12)14-8-10-20-22-14/h4-8,10,15H,1-3,9,11H2,(H,18,23)(H,20,22)(H2,19,21,24)/t15-/m0/s1.
What are the key properties of 1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea has a molecular weight of 327.39 g/mol, XLogP of 1.54, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 97078096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).