4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide

C21H19BrClF3N4O2 — CID 18980990

IUPAC4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(CCCBr)NC1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H19BrClF3N4O2/c22-11-1-2-18(31)28-17-12-30(29-19(17)13-3-7-15(23)8-4-13)20(32)27-16-9-5-14(6-10-16)21(24,25)26/h3-10,17H,1-2,11-12H2,(H,27,32)(H,28,31)
InChIKeyRCCGGMHXUMVCAR-UHFFFAOYSA-N
MW531.76 g/mol
LogP5.27
Rot. Bonds6

About 4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide

4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 18980990) has the molecular formula C21H19BrClF3N4O2 and a molecular weight of 531.76 g/mol. Its IUPAC name is 4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID18980990
Molecular FormulaC21H19BrClF3N4O2
Molecular Weight531.76 g/mol
Exact Mass530.03
IUPAC Name4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(CCCBr)NC1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H19BrClF3N4O2/c22-11-1-2-18(31)28-17-12-30(29-19(17)13-3-7-15(23)8-4-13)20(32)27-16-9-5-14(6-10-16)21(24,25)26/h3-10,17H,1-2,11-12H2,(H,27,32)(H,28,31)
InChIKeyRCCGGMHXUMVCAR-UHFFFAOYSA-N
XLogP5.27
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-4-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980998
5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980924
5-(4-chlorophenyl)-4-(6-methoxy-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18987639
5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980999
N,5-bis(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 14278894
N-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
CID 23359467
ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate
CID 19852683
N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14075830
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride
CID 18980972
4-N,4-N-dimethyl-5-phenyl-2-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2,4-dicarboxamide
CID 19852523
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylic acid
CID 18980917
4-benzyl-5-(4-chlorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 71458354

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 18980990) is 4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(CCCBr)NC1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is RCCGGMHXUMVCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClF3N4O2/c22-11-1-2-18(31)28-17-12-30(29-19(17)13-3-7-15(23)8-4-13)20(32)27-16-9-5-14(6-10-16)21(24,25)26/h3-10,17H,1-2,11-12H2,(H,27,32)(H,28,31).
What are the key properties of 4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 531.76 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 18980990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).