(E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide

C21H11ClF6N4O — CID 25152270

IUPAC(E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide
SMILESN#CNC(=O)/C=C/c1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C21H11ClF6N4O/c22-16-3-1-2-12(6-16)19-13(4-5-18(33)30-11-29)10-32(31-19)17-8-14(20(23,24)25)7-15(9-17)21(26,27)28/h1-10H,(H,30,33)/b5-4+
InChIKeySPEYDRLYSDNWGO-SNAWJCMRSA-N
MW484.79 g/mol
LogP5.84
Rot. Bonds4

About (E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide

(E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide (PubChem CID 25152270) has the molecular formula C21H11ClF6N4O and a molecular weight of 484.79 g/mol. Its IUPAC name is (E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide
PubChem CID25152270
Molecular FormulaC21H11ClF6N4O
Molecular Weight484.79 g/mol
Exact Mass484.05
IUPAC Name(E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide
SMILESN#CNC(=O)/C=C/c1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C21H11ClF6N4O/c22-16-3-1-2-12(6-16)19-13(4-5-18(33)30-11-29)10-32(31-19)17-8-14(20(23,24)25)7-15(9-17)21(26,27)28/h1-10H,(H,30,33)/b5-4+
InChIKeySPEYDRLYSDNWGO-SNAWJCMRSA-N
XLogP5.84
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.79
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide (CID 25152270) is (E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide is N#CNC(=O)/C=C/c1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1-c1cccc(Cl)c1.
What is the InChIKey of (E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide?
The InChIKey is SPEYDRLYSDNWGO-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H11ClF6N4O/c22-16-3-1-2-12(6-16)19-13(4-5-18(33)30-11-29)10-32(31-19)17-8-14(20(23,24)25)7-15(9-17)21(26,27)28/h1-10H,(H,30,33)/b5-4+.
What are the key properties of (E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide?
(E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide has a molecular weight of 484.79 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-N-cyanoprop-2-enamide is sourced from PubChem (CID 25152270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).