N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide

C13H15N5O3 — CID 70472746

IUPACN,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N(C)C)c1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-8-11(12(16-15-8)13(19)17(2)3)14-9-6-4-5-7-10(9)18(20)21/h4-7,14H,1-3H3,(H,15,16)
InChIKeyIFYVPECYERARLA-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.07
Rot. Bonds4

About N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide

N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide (PubChem CID 70472746) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide
PubChem CID70472746
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N(C)C)c1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-8-11(12(16-15-8)13(19)17(2)3)14-9-6-4-5-7-10(9)18(20)21/h4-7,14H,1-3H3,(H,15,16)
InChIKeyIFYVPECYERARLA-UHFFFAOYSA-N
XLogP2.07
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
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,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide
CID 20550014
1,1-dimethyl-3-(2-nitrophenyl)thiourea
CID 60641037
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7818870
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 21369135
5-methyl-N-[2-(2-nitroanilino)ethyl]-1H-indazole-3-carboxamide
CID 78868152
[1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate
CID 70483338
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide
CID 43547583
6-methyl-N-(2-nitrophenyl)pyridin-2-amine
CID 69251400
(3,5-dimethyl-1H-pyrazol-4-yl)-(2-nitrophenyl)methanone
CID 12843557
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
CID 115930924
2-[2-(2-nitroanilino)phenyl]acetic acid
CID 18546327
4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
CID 89316368

Frequently Asked Questions

What is the IUPAC name of N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide?
The IUPAC name of N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide (CID 70472746) is N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)N(C)C)c1Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide?
The InChIKey is IFYVPECYERARLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-11(12(16-15-8)13(19)17(2)3)14-9-6-4-5-7-10(9)18(20)21/h4-7,14H,1-3H3,(H,15,16).
What are the key properties of N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide?
N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide has a molecular weight of 289.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 70472746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).