1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide

C13H15N5O3 — CID 19578449

IUPAC1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H15N5O3/c1-17-9-6-12(16-17)13(19)15-8-7-14-10-2-4-11(5-3-10)18(20)21/h2-6,9,14H,7-8H2,1H3,(H,15,19)
InChIKeyLYCDIYDQQXNGCU-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.17
Rot. Bonds6

About 1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide

1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide (PubChem CID 19578449) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide
PubChem CID19578449
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H15N5O3/c1-17-9-6-12(16-17)13(19)15-8-7-14-10-2-4-11(5-3-10)18(20)21/h2-6,9,14H,7-8H2,1H3,(H,15,19)
InChIKeyLYCDIYDQQXNGCU-UHFFFAOYSA-N
XLogP1.17
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide 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

N-[2-(4-nitroanilino)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 26446006
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
N-[2-(ethylamino)ethyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119507489
1-methyl-N-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]pyrazole-3-carboxamide
CID 19516097
N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide
CID 103117795
N-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 71901750
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55408070
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9309082
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446314
4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide
CID 9308941
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide (CID 19578449) is 1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide is Cn1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide?
The InChIKey is LYCDIYDQQXNGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-17-9-6-12(16-17)13(19)15-8-7-14-10-2-4-11(5-3-10)18(20)21/h2-6,9,14H,7-8H2,1H3,(H,15,19).
What are the key properties of 1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide?
1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide has a molecular weight of 289.30 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19578449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).