4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide

C13H14N4O3 — CID 19329175

IUPAC4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCc2ccn(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-9-3-4-10(7-12(9)17(19)20)13(18)14-8-11-5-6-16(2)15-11/h3-7H,8H2,1-2H3,(H,14,18)
InChIKeyDSBVWKJEFLDFAW-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.57
Rot. Bonds4

About 4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide

4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide (PubChem CID 19329175) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
PubChem CID19329175
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCc2ccn(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-9-3-4-10(7-12(9)17(19)20)13(18)14-8-11-5-6-16(2)15-11/h3-7H,8H2,1-2H3,(H,14,18)
InChIKeyDSBVWKJEFLDFAW-UHFFFAOYSA-N
XLogP1.57
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
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-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 82873656
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329216
3,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330914
3-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 82873539
4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 16962883
4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329136
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
4-methyl-3-nitro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)benzamide
CID 90538457
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 103877691
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
CID 46483671

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide (CID 19329175) is 4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide is Cc1ccc(C(=O)NCc2ccn(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is DSBVWKJEFLDFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-9-3-4-10(7-12(9)17(19)20)13(18)14-8-11-5-6-16(2)15-11/h3-7H,8H2,1-2H3,(H,14,18).
What are the key properties of 4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 274.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 19329175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).