N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide

C12H13N5O3 — CID 79530745

IUPACN-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCc1cn[nH]c1N
InChIInChI=1S/C12H13N5O3/c1-7-4-9(17(19)20)2-3-10(7)12(18)14-5-8-6-15-16-11(8)13/h2-4,6H,5H2,1H3,(H,14,18)(H3,13,15,16)
InChIKeyWPDFXMXNEWDUSA-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.14
Rot. Bonds4

About N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide

N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide (PubChem CID 79530745) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide
PubChem CID79530745
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCc1cn[nH]c1N
InChIInChI=1S/C12H13N5O3/c1-7-4-9(17(19)20)2-3-10(7)12(18)14-5-8-6-15-16-11(8)13/h2-4,6H,5H2,1H3,(H,14,18)(H3,13,15,16)
InChIKeyWPDFXMXNEWDUSA-UHFFFAOYSA-N
XLogP1.14
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.14
H-Bond Donors ≤ 53
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'}

Analyze N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide 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-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-6-nitrobenzamide
CID 79530886
2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 107200383
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 79531298
4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530294
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-chloro-2-hydroxybenzamide
CID 79531317
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,4-dichlorobenzamide
CID 79530307
(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-fluoro-4-methoxybenzamide
CID 102884080
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide
CID 60616136
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-methylfuran-2-carboxamide
CID 79530310
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-hydroxybenzamide
CID 79529688

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide?
The IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide (CID 79530745) is N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)NCc1cn[nH]c1N.
What is the InChIKey of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide?
The InChIKey is WPDFXMXNEWDUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-7-4-9(17(19)20)2-3-10(7)12(18)14-5-8-6-15-16-11(8)13/h2-4,6H,5H2,1H3,(H,14,18)(H3,13,15,16).
What are the key properties of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide?
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide has a molecular weight of 275.27 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 79530745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).