1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea

C22H23N5S — CID 74736473

IUPAC1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea
SMILESCc1nn(-c2ccccn2)c(C)c1C1C=CC(NC(=S)Nc2ccccc2)C1
InChIInChI=1S/C22H23N5S/c1-15-21(16(2)27(26-15)20-10-6-7-13-23-20)17-11-12-19(14-17)25-22(28)24-18-8-4-3-5-9-18/h3-13,17,19H,14H2,1-2H3,(H2,24,25,28)
InChIKeyAGSZLIAGVQOCAV-UHFFFAOYSA-N
MW389.53 g/mol
LogP4.28
Rot. Bonds4

About 1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea

1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea (PubChem CID 74736473) has the molecular formula C22H23N5S and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea
PubChem CID74736473
Molecular FormulaC22H23N5S
Molecular Weight389.53 g/mol
Exact Mass389.17
IUPAC Name1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea
SMILESCc1nn(-c2ccccn2)c(C)c1C1C=CC(NC(=S)Nc2ccccc2)C1
InChIInChI=1S/C22H23N5S/c1-15-21(16(2)27(26-15)20-10-6-7-13-23-20)17-11-12-19(14-17)25-22(28)24-18-8-4-3-5-9-18/h3-13,17,19H,14H2,1-2H3,(H2,24,25,28)
InChIKeyAGSZLIAGVQOCAV-UHFFFAOYSA-N
XLogP4.28
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 54.28
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

N-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]acetamide
CID 74734861
2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163141175
1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea
CID 162915360
1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea
CID 40777751
N-benzyl-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74735015
4-(dimethylamino)-N-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]benzamide
CID 74734859
(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)cyclopent-2-en-1-amine
CID 44716529
1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea
CID 74451201
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431
N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide
CID 26743419
2-[4-[4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163136169
2-[4-[(1S,4S)-4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163136173

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea?
The IUPAC name of 1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea (CID 74736473) is 1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea?
The canonical SMILES for 1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea is Cc1nn(-c2ccccn2)c(C)c1C1C=CC(NC(=S)Nc2ccccc2)C1.
What is the InChIKey of 1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea?
The InChIKey is AGSZLIAGVQOCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5S/c1-15-21(16(2)27(26-15)20-10-6-7-13-23-20)17-11-12-19(14-17)25-22(28)24-18-8-4-3-5-9-18/h3-13,17,19H,14H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea?
1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea has a molecular weight of 389.53 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea is sourced from PubChem (CID 74736473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).