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

C18H17N5O3 — CID 1224504

IUPACN-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2cccc(Nc3ccccc3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O3/c1-12-16(23(25)26)17(22(2)21-12)18(24)20-15-10-6-9-14(11-15)19-13-7-4-3-5-8-13/h3-11,19H,1-2H3,(H,20,24)
InChIKeyHARIBRLFPDAJAQ-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.63
Rot. Bonds5

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

N-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 1224504) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID1224504
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2cccc(Nc3ccccc3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O3/c1-12-16(23(25)26)17(22(2)21-12)18(24)20-15-10-6-9-14(11-15)19-13-7-4-3-5-8-13/h3-11,19H,1-2H3,(H,20,24)
InChIKeyHARIBRLFPDAJAQ-UHFFFAOYSA-N
XLogP3.63
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.63
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

Zolenzepine
CID 3086085
2-methyl-4-nitro-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 712435
1-methyl-4-nitro-N-phenyl-1H-pyrazole-5-carboxamide
CID 839983
N-{4-[N-({4-nitro-1,3-dimethyl-1H-pyrazol-5-yl}carbonyl)ethanehydrazonoyl]phenyl}cyclopentanecarboxamide
CID 5433119
1,5-dimethyl-N-(4-methylbenzyl)-4-nitro-1H-pyrazole-3-carboxamide
CID 841163
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 999045
3-tert-butyl-1-methyl-4-nitro-N-phenyl-1H-pyrazole-5-carboxamide
CID 917452
3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 918920
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dinitrobenzamide
CID 1757944
3-tert-butyl-1-methyl-N-(4-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 3755172
3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 4261644
N-[4-(acetylamino)phenyl]-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanamide
CID 2981181

Frequently Asked Questions

What is the IUPAC name of N-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 1224504) is N-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2cccc(Nc3ccccc3)c2)c1[N+](=O)[O-].
What is the InChIKey of N-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is HARIBRLFPDAJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-12-16(23(25)26)17(22(2)21-12)18(24)20-15-10-6-9-14(11-15)19-13-7-4-3-5-8-13/h3-11,19H,1-2H3,(H,20,24).
What are the key properties of N-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-anilinophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 1224504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).