1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine

C38H25Cl3F12N6O2 — CID 159026578

IUPAC1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cccc(C(F)(F)F)c1.O=C(Cl)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.O=C(NCc1cccc(C(F)(F)F)c1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C19H12ClF6N3O.C11H5Cl2F3N2O.C8H8F3N/c20-13-5-2-6-14(8-13)29-16(19(24,25)26)15(10-28-29)17(30)27-9-11-3-1-4-12(7-11)18(21,22)23;12-6-2-1-3-7(4-6)18-9(11(14,15)16)8(5-17-18)10(13)19;9-8(10,11)7-3-1-2-6(4-7)5-12/h1-8,10H,9H2,(H,27,30);1-5H;1-4H,5,12H2
InChIKeyJUIUHAIUOJKSLQ-UHFFFAOYSA-N
MW931.99 g/mol
LogP11.58
Rot. Bonds7

About 1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine

1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 159026578) has the molecular formula C38H25Cl3F12N6O2 and a molecular weight of 931.99 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine
PubChem CID159026578
Molecular FormulaC38H25Cl3F12N6O2
Molecular Weight931.99 g/mol
Exact Mass930.09
IUPAC Name1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cccc(C(F)(F)F)c1.O=C(Cl)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.O=C(NCc1cccc(C(F)(F)F)c1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C19H12ClF6N3O.C11H5Cl2F3N2O.C8H8F3N/c20-13-5-2-6-14(8-13)29-16(19(24,25)26)15(10-28-29)17(30)27-9-11-3-1-4-12(7-11)18(21,22)23;12-6-2-1-3-7(4-6)18-9(11(14,15)16)8(5-17-18)10(13)19;9-8(10,11)7-3-1-2-6(4-7)5-12/h1-8,10H,9H2,(H,27,30);1-5H;1-4H,5,12H2
InChIKeyJUIUHAIUOJKSLQ-UHFFFAOYSA-N
XLogP11.58
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.99
LogP ≤ 511.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
1-(3-chlorophenyl)-N-[2-(3-chlorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46642923
1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33103491
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32937999
1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 33331621
benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 32813960
1-(3-chlorophenyl)-N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52817908
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 3820790
N'-(4-chlorobenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 24663557
1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33123277
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 87446352

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine (CID 159026578) is 1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine is NCc1cccc(C(F)(F)F)c1.O=C(Cl)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.O=C(NCc1cccc(C(F)(F)F)c1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is JUIUHAIUOJKSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF6N3O.C11H5Cl2F3N2O.C8H8F3N/c20-13-5-2-6-14(8-13)29-16(19(24,25)26)15(10-28-29)17(30)27-9-11-3-1-4-12(7-11)18(21,22)23;12-6-2-1-3-7(4-6)18-9(11(14,15)16)8(5-17-18)10(13)19;9-8(10,11)7-3-1-2-6(4-7)5-12/h1-8,10H,9H2,(H,27,30);1-5H;1-4H,5,12H2.
What are the key properties of 1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine?
1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 931.99 g/mol, XLogP of 11.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 159026578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).