3-[(4-methoxypyrazol-1-yl)methyl]aniline

C11H13N3O — CID 138319963

IUPAC3-[(4-methoxypyrazol-1-yl)methyl]aniline
SMILESCOc1cnn(Cc2cccc(N)c2)c1
InChIInChI=1S/C11H13N3O/c1-15-11-6-13-14(8-11)7-9-3-2-4-10(12)5-9/h2-6,8H,7,12H2,1H3
InChIKeyUAXHXUZBVMWPFM-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.52
Rot. Bonds3

About 3-[(4-methoxypyrazol-1-yl)methyl]aniline

3-[(4-methoxypyrazol-1-yl)methyl]aniline (PubChem CID 138319963) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[(4-methoxypyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(4-methoxypyrazol-1-yl)methyl]aniline
PubChem CID138319963
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name3-[(4-methoxypyrazol-1-yl)methyl]aniline
SMILESCOc1cnn(Cc2cccc(N)c2)c1
InChIInChI=1S/C11H13N3O/c1-15-11-6-13-14(8-11)7-9-3-2-4-10(12)5-9/h2-6,8H,7,12H2,1H3
InChIKeyUAXHXUZBVMWPFM-UHFFFAOYSA-N
XLogP1.52
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methoxyphenyl)methyl]pyrazol-4-amine;hydrochloride
CID 44630925
4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]aniline
CID 63328526
3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
CID 165480925
1-[(3-methylphenyl)methyl]pyrazol-4-amine
CID 7017120
1-[(3-chlorophenyl)methyl]pyrazol-4-amine
CID 7017127
3-(triazol-2-ylmethyl)aniline
CID 22077803
4-isothiocyanato-1-[(3-methoxyphenyl)methyl]pyrazole
CID 19619379
1-benzyl-4-(2-methoxyphenoxy)pyrazole
CID 117234112
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338628
3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]aniline
CID 63338451
4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline
CID 63328527
2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]oxyethanamine;hydrochloride
CID 164576523

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxypyrazol-1-yl)methyl]aniline?
The IUPAC name of 3-[(4-methoxypyrazol-1-yl)methyl]aniline (CID 138319963) is 3-[(4-methoxypyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 3-[(4-methoxypyrazol-1-yl)methyl]aniline?
The canonical SMILES for 3-[(4-methoxypyrazol-1-yl)methyl]aniline is COc1cnn(Cc2cccc(N)c2)c1.
What is the InChIKey of 3-[(4-methoxypyrazol-1-yl)methyl]aniline?
The InChIKey is UAXHXUZBVMWPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-15-11-6-13-14(8-11)7-9-3-2-4-10(12)5-9/h2-6,8H,7,12H2,1H3.
What are the key properties of 3-[(4-methoxypyrazol-1-yl)methyl]aniline?
3-[(4-methoxypyrazol-1-yl)methyl]aniline has a molecular weight of 203.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxypyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 138319963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).