4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide

C12H10Cl2N4O3 — CID 841417

IUPAC4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C12H10Cl2N4O3/c1-6-10(14)11(17(2)16-6)12(19)15-7-3-4-8(13)9(5-7)18(20)21/h3-5H,1-2H3,(H,15,19)
InChIKeyBRKQBDIQBBWDFO-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.20
Rot. Bonds3

About 4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 841417) has the molecular formula C12H10Cl2N4O3 and a molecular weight of 329.14 g/mol. Its IUPAC name is 4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
PubChem CID841417
Molecular FormulaC12H10Cl2N4O3
Molecular Weight329.14 g/mol
Exact Mass328.01
IUPAC Name4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C12H10Cl2N4O3/c1-6-10(14)11(17(2)16-6)12(19)15-7-3-4-8(13)9(5-7)18(20)21/h3-5H,1-2H3,(H,15,19)
InChIKeyBRKQBDIQBBWDFO-UHFFFAOYSA-N
XLogP3.20
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.20
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-(3-chlorophenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 739812
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-(2,4-dichlorophenyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 7064788
N-(2,4-dichlorophenyl)-2-ethylpyrazole-3-carboxamide
CID 892997
N,N'-bis(4-chlorophenyl)-1-methyl-1H-pyrazole-3,5-dicarboxamide
CID 1838027
N~3~,N~5~-bis(2-chlorophenyl)-1-methyl-1H-pyrazole-3,5-dicarboxamide
CID 1021438
N-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 2726978
4-chloro-1-methyl-N-phenyl-3-propyl-1H-pyrazole-5-carboxamide
CID 850318
4-chloro-N-(4-chlorophenyl)-2-methyl-5-propylpyrazole-3-carboxamide
CID 850811
N-(4-chlorophenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747866
1-Methyl-1H-pyrazole-3,5-dicarboxylic acid bis-[(3-chloro-phenyl)-amide]
CID 1098160

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide (CID 841417) is 4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1Cl.
What is the InChIKey of 4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is BRKQBDIQBBWDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O3/c1-6-10(14)11(17(2)16-6)12(19)15-7-3-4-8(13)9(5-7)18(20)21/h3-5H,1-2H3,(H,15,19).
What are the key properties of 4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 329.14 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chloro-3-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 841417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).