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

C24H26N4OS — CID 162915360

IUPAC1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea
SMILESCOc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](NC(=S)Nc4ccccc4)C3)c2C)cc1
InChIInChI=1S/C24H26N4OS/c1-16-23(17(2)28(27-16)21-11-13-22(29-3)14-12-21)18-9-10-20(15-18)26-24(30)25-19-7-5-4-6-8-19/h4-14,18,20H,15H2,1-3H3,(H2,25,26,30)/t18-,20+/m0/s1
InChIKeyGZKPOXAMTVFQLE-AZUAARDMSA-N
MW418.57 g/mol
LogP4.90
Rot. Bonds5

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

1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea (PubChem CID 162915360) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea
PubChem CID162915360
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea
SMILESCOc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](NC(=S)Nc4ccccc4)C3)c2C)cc1
InChIInChI=1S/C24H26N4OS/c1-16-23(17(2)28(27-16)21-11-13-22(29-3)14-12-21)18-9-10-20(15-18)26-24(30)25-19-7-5-4-6-8-19/h4-14,18,20H,15H2,1-3H3,(H2,25,26,30)/t18-,20+/m0/s1
InChIKeyGZKPOXAMTVFQLE-AZUAARDMSA-N
XLogP4.90
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea
CID 74451201
1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea
CID 74736473
2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163141175
1-ethyl-3-[(1R,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 163097026
1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 40780414
1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea
CID 163181226
(1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
CID 25390098
(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
[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
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3-methoxyphenyl)thiourea
CID 99802982

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea?
The IUPAC name of 1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea (CID 162915360) is 1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea?
The canonical SMILES for 1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea is COc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](NC(=S)Nc4ccccc4)C3)c2C)cc1.
What is the InChIKey of 1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea?
The InChIKey is GZKPOXAMTVFQLE-AZUAARDMSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-16-23(17(2)28(27-16)21-11-13-22(29-3)14-12-21)18-9-10-20(15-18)26-24(30)25-19-7-5-4-6-8-19/h4-14,18,20H,15H2,1-3H3,(H2,25,26,30)/t18-,20+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea?
1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea has a molecular weight of 418.57 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea is sourced from PubChem (CID 162915360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).