1-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea

C25H22F3N5O — CID 38344145

IUPAC1-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C25H22F3N5O/c1-15-23(16(2)33(32-15)22-10-7-19(8-11-22)25(26,27)28)18-6-9-21(13-18)31-24(34)30-20-5-3-4-17(12-20)14-29/h3-12,18,21H,13H2,1-2H3,(H2,30,31,34)/t18-,21-/m1/s1
InChIKeySXVJTBWKWIMJSX-WIYYLYMNSA-N
MW465.48 g/mol
LogP5.61
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea

1-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea (PubChem CID 38344145) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea
PubChem CID38344145
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name1-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C25H22F3N5O/c1-15-23(16(2)33(32-15)22-10-7-19(8-11-22)25(26,27)28)18-6-9-21(13-18)31-24(34)30-20-5-3-4-17(12-20)14-29/h3-12,18,21H,13H2,1-2H3,(H2,30,31,34)/t18-,21-/m1/s1
InChIKeySXVJTBWKWIMJSX-WIYYLYMNSA-N
XLogP5.61
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea (CID 38344145) is 1-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-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-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea is Cc1nn(-c2ccc(C(F)(F)F)cc2)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-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The InChIKey is SXVJTBWKWIMJSX-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-15-23(16(2)33(32-15)22-10-7-19(8-11-22)25(26,27)28)18-6-9-21(13-18)31-24(34)30-20-5-3-4-17(12-20)14-29/h3-12,18,21H,13H2,1-2H3,(H2,30,31,34)/t18-,21-/m1/s1.
What are the key properties of 1-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea?
1-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea has a molecular weight of 465.48 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 38344145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).