1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea

C27H32N4O — CID 26743430

IUPAC1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea
SMILESCc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C27H32N4O/c1-18-25(19(2)31(30-18)24-15-12-21(13-16-24)27(3,4)5)20-11-14-23(17-20)29-26(32)28-22-9-7-6-8-10-22/h6-16,20,23H,17H2,1-5H3,(H2,28,29,32)/t20-,23-/m1/s1
InChIKeyJAYKUTIKSZESGP-NFBKMPQASA-N
MW428.58 g/mol
LogP6.02
Rot. Bonds4

About 1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea

1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea (PubChem CID 26743430) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea
PubChem CID26743430
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea
SMILESCc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C27H32N4O/c1-18-25(19(2)31(30-18)24-15-12-21(13-16-24)27(3,4)5)20-11-14-23(17-20)29-26(32)28-22-9-7-6-8-10-22/h6-16,20,23H,17H2,1-5H3,(H2,28,29,32)/t20-,23-/m1/s1
InChIKeyJAYKUTIKSZESGP-NFBKMPQASA-N
XLogP6.02
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea?
The IUPAC name of 1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea (CID 26743430) is 1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea.
What is the SMILES notation for 1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea?
The canonical SMILES for 1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea is Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2)C1.
What is the InChIKey of 1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea?
The InChIKey is JAYKUTIKSZESGP-NFBKMPQASA-N. The full InChI is InChI=1S/C27H32N4O/c1-18-25(19(2)31(30-18)24-15-12-21(13-16-24)27(3,4)5)20-11-14-23(17-20)29-26(32)28-22-9-7-6-8-10-22/h6-16,20,23H,17H2,1-5H3,(H2,28,29,32)/t20-,23-/m1/s1.
What are the key properties of 1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea?
1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea has a molecular weight of 428.58 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea is sourced from PubChem (CID 26743430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).