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

C28H34N4O — CID 26743431

IUPAC1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
SMILESCc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)NCc2ccccc2)C1
InChIInChI=1S/C28H34N4O/c1-19-26(20(2)32(31-19)25-15-12-23(13-16-25)28(3,4)5)22-11-14-24(17-22)30-27(33)29-18-21-9-7-6-8-10-21/h6-16,22,24H,17-18H2,1-5H3,(H2,29,30,33)/t22-,24-/m1/s1
InChIKeyCCEXGLXGJOOQKJ-ISKFKSNPSA-N
MW442.61 g/mol
LogP5.70
Rot. Bonds5

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

1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea (PubChem CID 26743431) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is 1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
PubChem CID26743431
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
SMILESCc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)NCc2ccccc2)C1
InChIInChI=1S/C28H34N4O/c1-19-26(20(2)32(31-19)25-15-12-23(13-16-25)28(3,4)5)22-11-14-24(17-22)30-27(33)29-18-21-9-7-6-8-10-21/h6-16,22,24H,17-18H2,1-5H3,(H2,29,30,33)/t22-,24-/m1/s1
InChIKeyCCEXGLXGJOOQKJ-ISKFKSNPSA-N
XLogP5.70
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea (CID 26743431) is 1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea is Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)NCc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The InChIKey is CCEXGLXGJOOQKJ-ISKFKSNPSA-N. The full InChI is InChI=1S/C28H34N4O/c1-19-26(20(2)32(31-19)25-15-12-23(13-16-25)28(3,4)5)22-11-14-24(17-22)30-27(33)29-18-21-9-7-6-8-10-21/h6-16,22,24H,17-18H2,1-5H3,(H2,29,30,33)/t22-,24-/m1/s1.
What are the key properties of 1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea has a molecular weight of 442.61 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 26743431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).