N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline

C13H16N4O3 — CID 106048302

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline
SMILESCOc1cc(NCc2cnn(C)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-9-10(8-15-16(9)2)7-14-11-4-12(17(18)19)6-13(5-11)20-3/h4-6,8,14H,7H2,1-3H3
InChIKeyMRVDJLCHUJXKLJ-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.26
Rot. Bonds5

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline

N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline (PubChem CID 106048302) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline
PubChem CID106048302
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline
SMILESCOc1cc(NCc2cnn(C)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-9-10(8-15-16(9)2)7-14-11-4-12(17(18)19)6-13(5-11)20-3/h4-6,8,14H,7H2,1-3H3
InChIKeyMRVDJLCHUJXKLJ-UHFFFAOYSA-N
XLogP2.26
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.26
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

3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 82873295
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
3-methoxy-N-[(5-methylfuran-2-yl)methyl]-5-nitroaniline
CID 80723923
3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline
CID 80724985
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 79579068
3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 80723914
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline
CID 103858353
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19571772
N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-nitroquinolin-2-amine
CID 133405682
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid
CID 106034518
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline (CID 106048302) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline is COc1cc(NCc2cnn(C)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline?
The InChIKey is MRVDJLCHUJXKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9-10(8-15-16(9)2)7-14-11-4-12(17(18)19)6-13(5-11)20-3/h4-6,8,14H,7H2,1-3H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline has a molecular weight of 276.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline is sourced from PubChem (CID 106048302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).