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

C23H22N6O — CID 40777751

IUPAC1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea
SMILESCc1nn(-c2ccccn2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C23H22N6O/c1-15-22(16(2)29(28-15)21-8-3-4-11-25-21)18-9-10-20(13-18)27-23(30)26-19-7-5-6-17(12-19)14-24/h3-12,18,20H,13H2,1-2H3,(H2,26,27,30)/t18-,20-/m1/s1
InChIKeyOGXGZOYPXUNYLP-UYAOXDASSA-N
MW398.47 g/mol
LogP3.99
Rot. Bonds4

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

1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea (PubChem CID 40777751) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea
PubChem CID40777751
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea
SMILESCc1nn(-c2ccccn2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C23H22N6O/c1-15-22(16(2)29(28-15)21-8-3-4-11-25-21)18-9-10-20(13-18)27-23(30)26-19-7-5-6-17(12-19)14-24/h3-12,18,20H,13H2,1-2H3,(H2,26,27,30)/t18-,20-/m1/s1
InChIKeyOGXGZOYPXUNYLP-UYAOXDASSA-N
XLogP3.99
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]benzamide
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CID 74735015
3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
CID 163148413
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CID 163149128
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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea (CID 40777751) is 1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea is Cc1nn(-c2ccccn2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(C#N)c2)C1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea?
The InChIKey is OGXGZOYPXUNYLP-UYAOXDASSA-N. The full InChI is InChI=1S/C23H22N6O/c1-15-22(16(2)29(28-15)21-8-3-4-11-25-21)18-9-10-20(13-18)27-23(30)26-19-7-5-6-17(12-19)14-24/h3-12,18,20H,13H2,1-2H3,(H2,26,27,30)/t18-,20-/m1/s1.
What are the key properties of 1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea?
1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea has a molecular weight of 398.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 40777751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).