[2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine

C12H13ClFN3 — CID 64766127

IUPAC[2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine
SMILESCc1nn(Cc2cc(F)ccc2CN)cc1Cl
InChIInChI=1S/C12H13ClFN3/c1-8-12(13)7-17(16-8)6-10-4-11(14)3-2-9(10)5-15/h2-4,7H,5-6,15H2,1H3
InChIKeyGEXFFXYAFJWFQH-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.49
Rot. Bonds3

About [2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine

[2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine (PubChem CID 64766127) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is [2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine.

Molecular Properties

Compound Name[2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine
PubChem CID64766127
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name[2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine
SMILESCc1nn(Cc2cc(F)ccc2CN)cc1Cl
InChIInChI=1S/C12H13ClFN3/c1-8-12(13)7-17(16-8)6-10-4-11(14)3-2-9(10)5-15/h2-4,7H,5-6,15H2,1H3
InChIKeyGEXFFXYAFJWFQH-UHFFFAOYSA-N
XLogP2.49
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.49
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)methyl]-4-fluorophenyl]methanamine?
The IUPAC name of [2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine (CID 64766127) is [2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine.
What is the SMILES notation for [2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine?
The canonical SMILES for [2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine is Cc1nn(Cc2cc(F)ccc2CN)cc1Cl.
What is the InChIKey of [2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine?
The InChIKey is GEXFFXYAFJWFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-8-12(13)7-17(16-8)6-10-4-11(14)3-2-9(10)5-15/h2-4,7H,5-6,15H2,1H3.
What are the key properties of [2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine?
[2-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine has a molecular weight of 253.71 g/mol, XLogP of 2.49, 3 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)methyl]-4-fluorophenyl]methanamine is sourced from PubChem (CID 64766127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).