3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline

C12H14N4O3 — CID 82873295

IUPAC3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline
SMILESCOc1cc(NCc2ccn(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O3/c1-15-4-3-9(14-15)8-13-10-5-11(16(17)18)7-12(6-10)19-2/h3-7,13H,8H2,1-2H3
InChIKeyLMOCAJNLZJYKED-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.95
Rot. Bonds5

About 3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline

3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline (PubChem CID 82873295) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline
PubChem CID82873295
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline
SMILESCOc1cc(NCc2ccn(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O3/c1-15-4-3-9(14-15)8-13-10-5-11(16(17)18)7-12(6-10)19-2/h3-7,13H,8H2,1-2H3
InChIKeyLMOCAJNLZJYKED-UHFFFAOYSA-N
XLogP1.95
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline
CID 106048302
3-methoxy-N-[(5-methylfuran-2-yl)methyl]-5-nitroaniline
CID 80723923
3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 80723914
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817
3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline
CID 80724985
3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 107191089
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565880
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline?
The IUPAC name of 3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline (CID 82873295) is 3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline?
The canonical SMILES for 3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline is COc1cc(NCc2ccn(C)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline?
The InChIKey is LMOCAJNLZJYKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-15-4-3-9(14-15)8-13-10-5-11(16(17)18)7-12(6-10)19-2/h3-7,13H,8H2,1-2H3.
What are the key properties of 3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline?
3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline has a molecular weight of 262.27 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 82873295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).