[5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine

C13H17N3O — CID 66009097

IUPAC[5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine
SMILESCOc1ccc(-c2cn(C)nc2C)cc1CN
InChIInChI=1S/C13H17N3O/c1-9-12(8-16(2)15-9)10-4-5-13(17-3)11(6-10)7-14/h4-6,8H,7,14H2,1-3H3
InChIKeyJHXVLEVWHSYAKF-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.86
Rot. Bonds3

About [5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine

[5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine (PubChem CID 66009097) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is [5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine
PubChem CID66009097
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name[5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine
SMILESCOc1ccc(-c2cn(C)nc2C)cc1CN
InChIInChI=1S/C13H17N3O/c1-9-12(8-16(2)15-9)10-4-5-13(17-3)11(6-10)7-14/h4-6,8H,7,14H2,1-3H3
InChIKeyJHXVLEVWHSYAKF-UHFFFAOYSA-N
XLogP1.86
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine?
The IUPAC name of [5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine (CID 66009097) is [5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine.
What is the SMILES notation for [5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine?
The canonical SMILES for [5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine is COc1ccc(-c2cn(C)nc2C)cc1CN.
What is the InChIKey of [5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine?
The InChIKey is JHXVLEVWHSYAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-12(8-16(2)15-9)10-4-5-13(17-3)11(6-10)7-14/h4-6,8H,7,14H2,1-3H3.
What are the key properties of [5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine?
[5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine has a molecular weight of 231.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-dimethylpyrazol-4-yl)-2-methoxyphenyl]methanamine is sourced from PubChem (CID 66009097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).