3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide

C14H16N4O4 — CID 91652580

IUPAC3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2cn[nH]c2C)cc([N+](=O)[O-])c1C
InChIInChI=1S/C14H16N4O4/c1-8-12(18(20)21)4-10(5-13(8)22-3)14(19)15-6-11-7-16-17-9(11)2/h4-5,7H,6H2,1-3H3,(H,15,19)(H,16,17)
InChIKeySMMSLFSOQGDFCV-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.87
Rot. Bonds5

About 3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide

3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide (PubChem CID 91652580) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
PubChem CID91652580
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2cn[nH]c2C)cc([N+](=O)[O-])c1C
InChIInChI=1S/C14H16N4O4/c1-8-12(18(20)21)4-10(5-13(8)22-3)14(19)15-6-11-7-16-17-9(11)2/h4-5,7H,6H2,1-3H3,(H,15,19)(H,16,17)
InChIKeySMMSLFSOQGDFCV-UHFFFAOYSA-N
XLogP1.87
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
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

3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide
CID 91652715
2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide
CID 104699302
2,5-dimethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736054
3,4,5-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 63186397
2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 115931065
2,3,4,5,6-pentamethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 61003845
N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19579644
3-bromo-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 54896384
N-[2-(2-methoxyphenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 27756991
3,4-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736056
2-(aminomethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 113277766
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-propoxybenzamide
CID 61021408

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide (CID 91652580) is 3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide is COc1cc(C(=O)NCc2cn[nH]c2C)cc([N+](=O)[O-])c1C.
What is the InChIKey of 3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide?
The InChIKey is SMMSLFSOQGDFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-8-12(18(20)21)4-10(5-13(8)22-3)14(19)15-6-11-7-16-17-9(11)2/h4-5,7H,6H2,1-3H3,(H,15,19)(H,16,17).
What are the key properties of 3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide?
3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide has a molecular weight of 304.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 91652580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).