N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide

C13H15N5O3 — CID 20550014

IUPACN,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide
SMILESCN(C)C(=O)c1c(Nc2ccccc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C13H15N5O3/c1-16(2)13(19)12-10(8-14-17(12)3)15-9-6-4-5-7-11(9)18(20)21/h4-8,15H,1-3H3
InChIKeyCGWBTMGPGYXFLR-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.77
Rot. Bonds4

About N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide

N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide (PubChem CID 20550014) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide
PubChem CID20550014
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide
SMILESCN(C)C(=O)c1c(Nc2ccccc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C13H15N5O3/c1-16(2)13(19)12-10(8-14-17(12)3)15-9-6-4-5-7-11(9)18(20)21/h4-8,15H,1-3H3
InChIKeyCGWBTMGPGYXFLR-UHFFFAOYSA-N
XLogP1.77
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
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

1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
2-methyl-N-(2-nitrophenyl)pyrazol-3-amine
CID 142742599
N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide
CID 70472746
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide
CID 19411125
N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
CID 747520
2-[2-(2-nitroanilino)phenyl]acetic acid
CID 18546327
1,1-dimethyl-3-(2-nitrophenyl)thiourea
CID 60641037
1,5-dimethyl-4-nitro-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19266528
methyl 3-(2-nitroanilino)pyridine-4-carboxylate
CID 170913350
N-(2-nitrophenyl)pyridin-4-amine
CID 2784609
1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19341766
3-(5-methyl-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)propanamide
CID 19568122

Frequently Asked Questions

What is the IUPAC name of N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide?
The IUPAC name of N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide (CID 20550014) is N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide.
What is the SMILES notation for N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide?
The canonical SMILES for N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide is CN(C)C(=O)c1c(Nc2ccccc2[N+](=O)[O-])cnn1C.
What is the InChIKey of N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide?
The InChIKey is CGWBTMGPGYXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-16(2)13(19)12-10(8-14-17(12)3)15-9-6-4-5-7-11(9)18(20)21/h4-8,15H,1-3H3.
What are the key properties of N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide?
N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide has a molecular weight of 289.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide is sourced from PubChem (CID 20550014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).