5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide

C27H22Cl2F3N3O2 — CID 89175021

IUPAC5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(C2=CCC(Cl)C=C2)c1CC=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22Cl2F3N3O2/c1-16(17-6-10-19(11-7-17)27(30,31)32)33-26(37)24-21(14-15-36)25(18-8-12-20(28)13-9-18)35(34-24)23-5-3-2-4-22(23)29/h2-12,15-16,20H,13-14H2,1H3,(H,33,37)/t16-,20?/m1/s1
InChIKeyZSPJNRLOTRVDFW-QRIPLOBPSA-N
MW548.39 g/mol
LogP6.73
Rot. Bonds7

About 5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide

5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide (PubChem CID 89175021) has the molecular formula C27H22Cl2F3N3O2 and a molecular weight of 548.39 g/mol. Its IUPAC name is 5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide
PubChem CID89175021
Molecular FormulaC27H22Cl2F3N3O2
Molecular Weight548.39 g/mol
Exact Mass547.10
IUPAC Name5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(C2=CCC(Cl)C=C2)c1CC=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22Cl2F3N3O2/c1-16(17-6-10-19(11-7-17)27(30,31)32)33-26(37)24-21(14-15-36)25(18-8-12-20(28)13-9-18)35(34-24)23-5-3-2-4-22(23)29/h2-12,15-16,20H,13-14H2,1H3,(H,33,37)/t16-,20?/m1/s1
InChIKeyZSPJNRLOTRVDFW-QRIPLOBPSA-N
XLogP6.73
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.39
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide (CID 89175021) is 5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(C2=CCC(Cl)C=C2)c1CC=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide?
The InChIKey is ZSPJNRLOTRVDFW-QRIPLOBPSA-N. The full InChI is InChI=1S/C27H22Cl2F3N3O2/c1-16(17-6-10-19(11-7-17)27(30,31)32)33-26(37)24-21(14-15-36)25(18-8-12-20(28)13-9-18)35(34-24)23-5-3-2-4-22(23)29/h2-12,15-16,20H,13-14H2,1H3,(H,33,37)/t16-,20?/m1/s1.
What are the key properties of 5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide?
5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide has a molecular weight of 548.39 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 89175021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).