1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea

C24H32N4O2 — CID 40780414

IUPAC1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
SMILESCOc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NC(=O)NC4CCCCC4)C3)c2C)cc1
InChIInChI=1S/C24H32N4O2/c1-16-23(17(2)28(27-16)21-11-13-22(30-3)14-12-21)18-9-10-20(15-18)26-24(29)25-19-7-5-4-6-8-19/h9-14,18-20H,4-8,15H2,1-3H3,(H2,25,26,29)/t18-,20-/m1/s1
InChIKeyBUKVBKRZUVZJEO-UYAOXDASSA-N
MW408.55 g/mol
LogP4.54
Rot. Bonds5

About 1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea

1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea (PubChem CID 40780414) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
PubChem CID40780414
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
SMILESCOc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NC(=O)NC4CCCCC4)C3)c2C)cc1
InChIInChI=1S/C24H32N4O2/c1-16-23(17(2)28(27-16)21-11-13-22(30-3)14-12-21)18-9-10-20(15-18)26-24(29)25-19-7-5-4-6-8-19/h9-14,18-20H,4-8,15H2,1-3H3,(H2,25,26,29)/t18-,20-/m1/s1
InChIKeyBUKVBKRZUVZJEO-UYAOXDASSA-N
XLogP4.54
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 162918310
1-ethyl-3-[(1R,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 163097026
1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea
CID 162915360
1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea
CID 74451201
1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea
CID 163181226
[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate
CID 74506422
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431
(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine
CID 40780371
[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
CID 40777690
2-[2-[[(1S,4R)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid
CID 162796035
4-chloro-N-cycloheptyl-1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626984
N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide
CID 26743419

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea (CID 40780414) is 1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea is COc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NC(=O)NC4CCCCC4)C3)c2C)cc1.
What is the InChIKey of 1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The InChIKey is BUKVBKRZUVZJEO-UYAOXDASSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-16-23(17(2)28(27-16)21-11-13-22(30-3)14-12-21)18-9-10-20(15-18)26-24(29)25-19-7-5-4-6-8-19/h9-14,18-20H,4-8,15H2,1-3H3,(H2,25,26,29)/t18-,20-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea has a molecular weight of 408.55 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 40780414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).