5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride

C19H14Cl2F3N3O2 — CID 18980972

IUPAC5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride
SMILESCC1(C(=O)Cl)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2F3N3O2/c1-18(16(21)28)10-27(26-15(18)11-2-6-13(20)7-3-11)17(29)25-14-8-4-12(5-9-14)19(22,23)24/h2-9H,10H2,1H3,(H,25,29)
InChIKeyOGQVGWNZKGIBJB-UHFFFAOYSA-N
MW444.24 g/mol
LogP5.38
Rot. Bonds3

About 5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride

5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride (PubChem CID 18980972) has the molecular formula C19H14Cl2F3N3O2 and a molecular weight of 444.24 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride
PubChem CID18980972
Molecular FormulaC19H14Cl2F3N3O2
Molecular Weight444.24 g/mol
Exact Mass443.04
IUPAC Name5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride
SMILESCC1(C(=O)Cl)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2F3N3O2/c1-18(16(21)28)10-27(26-15(18)11-2-6-13(20)7-3-11)17(29)25-14-8-4-12(5-9-14)19(22,23)24/h2-9H,10H2,1H3,(H,25,29)
InChIKeyOGQVGWNZKGIBJB-UHFFFAOYSA-N
XLogP5.38
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.24
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylic acid
CID 18980917
4-acetyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
CID 19852210
methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
CID 154247421
4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
CID 19852791
methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852243
4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide
CID 19852074
methyl 2-[(4-chlorophenyl)carbamoyl]-4-methyl-5-phenyl-3H-pyrazole-4-carboxylate
CID 19852461
5-(4-chlorophenyl)-4-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980998
ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
CID 19852238
5-(4-chlorophenyl)-4-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide
CID 19852619
methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate
CID 23161688
4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 88626951

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride?
The IUPAC name of 5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride (CID 18980972) is 5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride.
What is the SMILES notation for 5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride?
The canonical SMILES for 5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride is CC1(C(=O)Cl)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride?
The InChIKey is OGQVGWNZKGIBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O2/c1-18(16(21)28)10-27(26-15(18)11-2-6-13(20)7-3-11)17(29)25-14-8-4-12(5-9-14)19(22,23)24/h2-9H,10H2,1H3,(H,25,29).
What are the key properties of 5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride?
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride has a molecular weight of 444.24 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride is sourced from PubChem (CID 18980972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).