N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide

C12H13N5O3 — CID 82989009

IUPACN-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCc2ccn[nH]2)c1
InChIInChI=1S/C12H13N5O3/c1-13-12(18)8-2-3-11(17(19)20)10(6-8)14-7-9-4-5-15-16-9/h2-6,14H,7H2,1H3,(H,13,18)(H,15,16)
InChIKeyCLEJGMYIKXQLEH-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.29
Rot. Bonds5

About N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide

N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide (PubChem CID 82989009) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide
PubChem CID82989009
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC NameN-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCc2ccn[nH]2)c1
InChIInChI=1S/C12H13N5O3/c1-13-12(18)8-2-3-11(17(19)20)10(6-8)14-7-9-4-5-15-16-9/h2-6,14H,7H2,1H3,(H,13,18)(H,15,16)
InChIKeyCLEJGMYIKXQLEH-UHFFFAOYSA-N
XLogP1.29
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.29
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'}

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Related Compounds

4-amino-N-methyl-3-(1H-pyrazol-5-ylmethylamino)benzamide
CID 63357258
N-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82992841
N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82993041
4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 61283343
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
CID 102714282
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
CID 82988408

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide?
The IUPAC name of N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide (CID 82989009) is N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide.
What is the SMILES notation for N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide?
The canonical SMILES for N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide is CNC(=O)c1ccc([N+](=O)[O-])c(NCc2ccn[nH]2)c1.
What is the InChIKey of N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide?
The InChIKey is CLEJGMYIKXQLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-13-12(18)8-2-3-11(17(19)20)10(6-8)14-7-9-4-5-15-16-9/h2-6,14H,7H2,1H3,(H,13,18)(H,15,16).
What are the key properties of N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide?
N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide has a molecular weight of 275.27 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-3-(1H-pyrazol-5-ylmethylamino)benzamide is sourced from PubChem (CID 82989009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).