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

C12H13N5O3 — CID 62185630

IUPAC5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide
SMILESCn1cc(CNC(=O)c2cc(N)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13N5O3/c1-16-7-8(6-15-16)5-14-12(18)10-4-9(13)2-3-11(10)17(19)20/h2-4,6-7H,5,13H2,1H3,(H,14,18)
InChIKeyYDZLQGUOFGLOQY-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.84
Rot. Bonds4

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

5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide (PubChem CID 62185630) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide
PubChem CID62185630
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide
SMILESCn1cc(CNC(=O)c2cc(N)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13N5O3/c1-16-7-8(6-15-16)5-14-12(18)10-4-9(13)2-3-11(10)17(19)20/h2-4,6-7H,5,13H2,1H3,(H,14,18)
InChIKeyYDZLQGUOFGLOQY-UHFFFAOYSA-N
XLogP0.84
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 62158520
5-amino-N-[(1-methylpyrazol-4-yl)methyl]-1H-indole-3-carboxamide
CID 63116868
5-amino-2,3-dichloro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 107184699
5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 62159905
5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 103296226
5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide
CID 103011164
5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62642033
4-amino-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrole-2-carboxamide
CID 61348466
5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitrobenzamide
CID 62161384
2-amino-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 62185127
4-amino-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61351154
1,5-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide
CID 19266472

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide (CID 62185630) is 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide is Cn1cc(CNC(=O)c2cc(N)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide?
The InChIKey is YDZLQGUOFGLOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-16-7-8(6-15-16)5-14-12(18)10-4-9(13)2-3-11(10)17(19)20/h2-4,6-7H,5,13H2,1H3,(H,14,18).
What are the key properties of 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide?
5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide has a molecular weight of 275.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 62185630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).