N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C13H13ClN4O3 — CID 19480608

IUPACN-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2cccc(Cl)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN4O3/c1-7-9(14)5-4-6-10(7)15-13(19)12-11(18(20)21)8(2)16-17(12)3/h4-6H,1-3H3,(H,15,19)
InChIKeyLACQVGFIYDAVGI-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.85
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 19480608) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID19480608
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC NameN-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2cccc(Cl)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN4O3/c1-7-9(14)5-4-6-10(7)15-13(19)12-11(18(20)21)8(2)16-17(12)3/h4-6H,1-3H3,(H,15,19)
InChIKeyLACQVGFIYDAVGI-UHFFFAOYSA-N
XLogP2.85
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.85
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-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480602
N-(3-chloro-2-methylphenyl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263836
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528429
N-(3-chloro-2-methylphenyl)-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539727
4-amino-N-(2-chlorophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 66119861
N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565797
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480818
N-(3-chloro-2-methylphenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528963
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480627
4-chloro-N-(3-chloro-2-methylphenyl)-1-ethylpyrazole-5-carboxamide
CID 19477154
N-(3-chloro-2-methylphenyl)-3-fluoro-4-methyl-5-nitrobenzamide
CID 55772117

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 19480608) is N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2cccc(Cl)c2C)c1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is LACQVGFIYDAVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-7-9(14)5-4-6-10(7)15-13(19)12-11(18(20)21)8(2)16-17(12)3/h4-6H,1-3H3,(H,15,19).
What are the key properties of N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 308.73 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19480608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).