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

C13H16ClN3O — CID 82091856

IUPAC[1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCOc1ccc(-n2nc(C)c(CN)c2C)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-8-11(7-15)9(2)17(16-8)10-4-5-13(18-3)12(14)6-10/h4-6H,7,15H2,1-3H3
InChIKeyWRBGTJQVEXCBNZ-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.61
Rot. Bonds3

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

[1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine (PubChem CID 82091856) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is [1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine
PubChem CID82091856
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name[1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCOc1ccc(-n2nc(C)c(CN)c2C)cc1Cl
InChIInChI=1S/C13H16ClN3O/c1-8-11(7-15)9(2)17(16-8)10-4-5-13(18-3)12(14)6-10/h4-6H,7,15H2,1-3H3
InChIKeyWRBGTJQVEXCBNZ-UHFFFAOYSA-N
XLogP2.61
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine?
The IUPAC name of [1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine (CID 82091856) is [1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine?
The canonical SMILES for [1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine is COc1ccc(-n2nc(C)c(CN)c2C)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine?
The InChIKey is WRBGTJQVEXCBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-8-11(7-15)9(2)17(16-8)10-4-5-13(18-3)12(14)6-10/h4-6H,7,15H2,1-3H3.
What are the key properties of [1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine?
[1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine has a molecular weight of 265.74 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 82091856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).