N-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C13H12ClN5O4 — CID 2743734

IUPACN-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(=O)Nc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN5O4/c1-7-10(19(22)23)11(18(2)17-7)12(20)16-13(21)15-9-6-4-3-5-8(9)14/h3-6H,1-2H3,(H2,15,16,20,21)
InChIKeyGHOVCBGIECICMY-UHFFFAOYSA-N
MW337.72 g/mol
LogP2.25
Rot. Bonds3

About N-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 2743734) has the molecular formula C13H12ClN5O4 and a molecular weight of 337.72 g/mol. Its IUPAC name is N-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID2743734
Molecular FormulaC13H12ClN5O4
Molecular Weight337.72 g/mol
Exact Mass337.06
IUPAC NameN-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(=O)Nc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN5O4/c1-7-10(19(22)23)11(18(2)17-7)12(20)16-13(21)15-9-6-4-3-5-8(9)14/h3-6H,1-2H3,(H2,15,16,20,21)
InChIKeyGHOVCBGIECICMY-UHFFFAOYSA-N
XLogP2.25
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)-2-({4-nitro-1,3-dimethyl-1H-pyrazol-5-yl}carbonyl)hydrazinecarbothioamide
CID 4748298
N-(4-chlorophenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747866
4-chloro-N-{4-chloro-3-nitrophenyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 841417
N-(2,5-dichlorophenyl)-2-methyl-4-nitropyrazole-3-carboxamide
CID 920334
N-(4-chlorophenyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 690194
N-(2,5-dichlorophenyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 755366
N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 2743691
N-(2,4-dichlorophenyl)-2-methyl-4-nitropyrazole-3-carboxamide
CID 747874
1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide
CID 2747082

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 2743734) is N-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NC(=O)Nc2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of N-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is GHOVCBGIECICMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O4/c1-7-10(19(22)23)11(18(2)17-7)12(20)16-13(21)15-9-6-4-3-5-8(9)14/h3-6H,1-2H3,(H2,15,16,20,21).
What are the key properties of N-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 337.72 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)carbamoyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 2743734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).