4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

C12H8ClF3N4O3 — CID 19267985

IUPAC4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccccc2[N+](=O)[O-])c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H8ClF3N4O3/c1-19-10(12(14,15)16)8(13)9(18-19)11(21)17-6-4-2-3-5-7(6)20(22)23/h2-5H,1H3,(H,17,21)
InChIKeyYLBGUBXREHEOID-UHFFFAOYSA-N
MW348.67 g/mol
LogP3.25
Rot. Bonds3

About 4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19267985) has the molecular formula C12H8ClF3N4O3 and a molecular weight of 348.67 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19267985
Molecular FormulaC12H8ClF3N4O3
Molecular Weight348.67 g/mol
Exact Mass348.02
IUPAC Name4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccccc2[N+](=O)[O-])c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H8ClF3N4O3/c1-19-10(12(14,15)16)8(13)9(18-19)11(21)17-6-4-2-3-5-7(6)20(22)23/h2-5H,1H3,(H,17,21)
InChIKeyYLBGUBXREHEOID-UHFFFAOYSA-N
XLogP3.25
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2,5-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
CID 4244251
N-(2-Chlorophenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 739815
N-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 2726978
4-chloro-N-{4-chloro-3-nitrophenyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 841417
N-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 757098
N-(4-fluorophenyl)-4-nitro-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 841334
4-chloro-N-(3-chloro-4-fluorophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 841370
N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 2743691
1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide
CID 2747082
4,5-dichloro-1-ethyl-N-(2-fluorophenyl)pyrazole-3-carboxamide
CID 823289
4-chloro-N-(4-fluorophenyl)-2-methyl-5-propylpyrazole-3-carboxamide
CID 850327
4-chloro-N-(2-fluorophenyl)-1-methyl-3-propylpyrazole-5-carboxamide
CID 850848

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19267985) is 4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2ccccc2[N+](=O)[O-])c(Cl)c1C(F)(F)F.
What is the InChIKey of 4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is YLBGUBXREHEOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4O3/c1-19-10(12(14,15)16)8(13)9(18-19)11(21)17-6-4-2-3-5-7(6)20(22)23/h2-5H,1H3,(H,17,21).
What are the key properties of 4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 348.67 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19267985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).