N4-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

C12H9ClF3N3O — CID 2807776

IUPACN-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN1C(=C(C=N1)C(=O)NC2=CC=C(C=C2)Cl)C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O/c1-19-10(12(14,15)16)9(6-17-19)11(20)18-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,18,20)
InChIKeyXHTVBQWGKBLRBG-UHFFFAOYSA-N
MW303.67 g/mol
LogP2.60
Rot. Bonds2

About N4-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

N4-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide (PubChem CID 2807776) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN4-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
PubChem CID2807776
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC NameN-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN1C(=C(C=N1)C(=O)NC2=CC=C(C=C2)Cl)C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O/c1-19-10(12(14,15)16)9(6-17-19)11(20)18-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,18,20)
InChIKeyXHTVBQWGKBLRBG-UHFFFAOYSA-N
XLogP2.60
TPSA46.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity358

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bixafen
CID 11434448
N-(3,4-dichlorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1225407
N-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 1490704
N-(3-fluorophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850330
N-(2-fluorophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850353
N-(3,5-difluorophenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850668
N-(2-chlorophenyl)-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 850671
N-(4-chlorophenyl)-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 850684
4-chloro-1-ethyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 1511737
N-(3-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 831887
N-(3-chlorophenyl)-1-ethyl-5-methyl-4-pyrazolecarboxamide
CID 832064
N-(3-chlorophenyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 891989

Frequently Asked Questions

What is the IUPAC name of N4-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N4-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide (CID 2807776) is N-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N4-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N4-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide is CN1C(=C(C=N1)C(=O)NC2=CC=C(C=C2)Cl)C(F)(F)F.
What is the InChIKey of N4-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is XHTVBQWGKBLRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c1-19-10(12(14,15)16)9(6-17-19)11(20)18-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,18,20).
What are the key properties of N4-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
N4-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 303.67 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N4-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 2807776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).