(Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

C21H16ClF3N4 — CID 46634993

IUPAC(Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C(\C#N)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H16ClF3N4/c1-13-18(14(2)29(28-13)12-15-5-3-4-6-19(15)22)9-16(10-26)20-8-7-17(11-27-20)21(23,24)25/h3-9,11H,12H2,1-2H3/b16-9+
InChIKeyVTYZEFHQTDYGKW-CXUHLZMHSA-N
MW416.83 g/mol
LogP5.68
Rot. Bonds4

About (Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

(Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 46634993) has the molecular formula C21H16ClF3N4 and a molecular weight of 416.83 g/mol. Its IUPAC name is (Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
PubChem CID46634993
Molecular FormulaC21H16ClF3N4
Molecular Weight416.83 g/mol
Exact Mass416.10
IUPAC Name(Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C(\C#N)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H16ClF3N4/c1-13-18(14(2)29(28-13)12-15-5-3-4-6-19(15)22)9-16(10-26)20-8-7-17(11-27-20)21(23,24)25/h3-9,11H,12H2,1-2H3/b16-9+
InChIKeyVTYZEFHQTDYGKW-CXUHLZMHSA-N
XLogP5.68
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.83
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (CID 46634993) is (Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C(\C#N)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is VTYZEFHQTDYGKW-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H16ClF3N4/c1-13-18(14(2)29(28-13)12-15-5-3-4-6-19(15)22)9-16(10-26)20-8-7-17(11-27-20)21(23,24)25/h3-9,11H,12H2,1-2H3/b16-9+.
What are the key properties of (Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
(Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 416.83 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 46634993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).