N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C17H10ClF3N4O3 — CID 2808385

IUPACN-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C17H10ClF3N4O3/c18-10-2-1-3-11(8-10)23-16(26)14-9-22-24(15(14)17(19,20)21)12-4-6-13(7-5-12)25(27)28/h1-9H,(H,23,26)
InChIKeyWVAFKVHWCUTRGC-UHFFFAOYSA-N
MW410.74 g/mol
LogP4.70
Rot. Bonds4

About N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 2808385) has the molecular formula C17H10ClF3N4O3 and a molecular weight of 410.74 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID2808385
Molecular FormulaC17H10ClF3N4O3
Molecular Weight410.74 g/mol
Exact Mass410.04
IUPAC NameN-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C17H10ClF3N4O3/c18-10-2-1-3-11(8-10)23-16(26)14-9-22-24(15(14)17(19,20)21)12-4-6-13(7-5-12)25(27)28/h1-9H,(H,23,26)
InChIKeyWVAFKVHWCUTRGC-UHFFFAOYSA-N
XLogP4.70
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.74
LogP ≤ 54.70
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

N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90814630
1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
N-[3-(carbamoylamino)phenyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33439470
N-[3-(carbamoylamino)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91135448
[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid
CID 58866199
1-(4-chlorophenyl)-N-(3-pyridin-3-ylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91501309
1-(3-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24664619
1-(4-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827913
1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91529607
1-(3-chlorophenyl)-N-(4-iodophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46635513
1-(3-chlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465807

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 2808385) is N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cccc(Cl)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F.
What is the InChIKey of N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is WVAFKVHWCUTRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N4O3/c18-10-2-1-3-11(8-10)23-16(26)14-9-22-24(15(14)17(19,20)21)12-4-6-13(7-5-12)25(27)28/h1-9H,(H,23,26).
What are the key properties of N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 410.74 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2808385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).