2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate

C14H16N4O4 — CID 47079543

IUPAC2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate
SMILESCN(CCOC(=O)c1cnn(C)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O4/c1-16(12-3-5-13(6-4-12)18(20)21)7-8-22-14(19)11-9-15-17(2)10-11/h3-6,9-10H,7-8H2,1-2H3
InChIKeyGLIWFFOJUCIEDH-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.62
Rot. Bonds6

About 2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate

2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate (PubChem CID 47079543) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate
PubChem CID47079543
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate
SMILESCN(CCOC(=O)c1cnn(C)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O4/c1-16(12-3-5-13(6-4-12)18(20)21)7-8-22-14(19)11-9-15-17(2)10-11/h3-6,9-10H,7-8H2,1-2H3
InChIKeyGLIWFFOJUCIEDH-UHFFFAOYSA-N
XLogP1.62
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 31921129
1-methyl-N'-(4-nitrobenzoyl)pyrazole-4-carbohydrazide
CID 9036481
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate
CID 55426024
2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate
CID 86799222
2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate
CID 134516826
methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline
CID 161177760
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate
CID 55425736
2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate
CID 134123106

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of 2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate (CID 47079543) is 2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for 2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate is CN(CCOC(=O)c1cnn(C)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate?
The InChIKey is GLIWFFOJUCIEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-16(12-3-5-13(6-4-12)18(20)21)7-8-22-14(19)11-9-15-17(2)10-11/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate?
2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 47079543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).