[2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine

C12H14ClN3 — CID 107926419

IUPAC[2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine
SMILESCc1ccc(-n2cc(Cl)c(C)n2)c(CN)c1
InChIInChI=1S/C12H14ClN3/c1-8-3-4-12(10(5-8)6-14)16-7-11(13)9(2)15-16/h3-5,7H,6,14H2,1-2H3
InChIKeyBXLABLHMEZDEHO-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.60
Rot. Bonds2

About [2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine

[2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine (PubChem CID 107926419) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is [2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine.

Molecular Properties

Compound Name[2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine
PubChem CID107926419
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name[2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine
SMILESCc1ccc(-n2cc(Cl)c(C)n2)c(CN)c1
InChIInChI=1S/C12H14ClN3/c1-8-3-4-12(10(5-8)6-14)16-7-11(13)9(2)15-16/h3-5,7H,6,14H2,1-2H3
InChIKeyBXLABLHMEZDEHO-UHFFFAOYSA-N
XLogP2.60
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine?
The IUPAC name of [2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine (CID 107926419) is [2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine.
What is the SMILES notation for [2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine?
The canonical SMILES for [2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine is Cc1ccc(-n2cc(Cl)c(C)n2)c(CN)c1.
What is the InChIKey of [2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine?
The InChIKey is BXLABLHMEZDEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-8-3-4-12(10(5-8)6-14)16-7-11(13)9(2)15-16/h3-5,7H,6,14H2,1-2H3.
What are the key properties of [2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine?
[2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine has a molecular weight of 235.72 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-methylpyrazol-1-yl)-5-methylphenyl]methanamine is sourced from PubChem (CID 107926419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).