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

C14H16N4O3 — CID 19480602

IUPACN-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1cccc(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)c1C
InChIInChI=1S/C14H16N4O3/c1-8-6-5-7-11(9(8)2)15-14(19)13-12(18(20)21)10(3)16-17(13)4/h5-7H,1-4H3,(H,15,19)
InChIKeyIMUVFXVNVZLCAZ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.51
Rot. Bonds3

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

N-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 19480602) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID19480602
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1cccc(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)c1C
InChIInChI=1S/C14H16N4O3/c1-8-6-5-7-11(9(8)2)15-14(19)13-12(18(20)21)10(3)16-17(13)4/h5-7H,1-4H3,(H,15,19)
InChIKeyIMUVFXVNVZLCAZ-UHFFFAOYSA-N
XLogP2.51
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.51
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-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480608
N-(2,3-dimethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17423389
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 122158014
1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 3379154
N-(2,3-dimethylphenyl)-5-hydroxy-2-nitrobenzamide
CID 102740891
3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 4261644
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480818
N-(2,3-dimethylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78879388
N-(2,3-dimethylphenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 5307726
N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 75394457
2-[(2,3-dimethylphenyl)carbamoyl]benzoate
CID 6950917
4-bromo-N-(2,3-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 19262689

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 19480602) is N-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1cccc(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is IMUVFXVNVZLCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8-6-5-7-11(9(8)2)15-14(19)13-12(18(20)21)10(3)16-17(13)4/h5-7H,1-4H3,(H,15,19).
What are the key properties of N-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19480602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).