1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine

C12H13ClFN3 — CID 54909868

IUPAC1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(-n2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C12H13ClFN3/c1-8(15-2)9-3-4-12(11(14)5-9)17-7-10(13)6-16-17/h3-8,15H,1-2H3
InChIKeyJPVNDHHAQBPWIK-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.95
Rot. Bonds3

About 1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine

1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine (PubChem CID 54909868) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine
PubChem CID54909868
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(-n2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C12H13ClFN3/c1-8(15-2)9-3-4-12(11(14)5-9)17-7-10(13)6-16-17/h3-8,15H,1-2H3
InChIKeyJPVNDHHAQBPWIK-UHFFFAOYSA-N
XLogP2.95
TPSA29.85 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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine?
The IUPAC name of 1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine (CID 54909868) is 1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine is CNC(C)c1ccc(-n2cc(Cl)cn2)c(F)c1.
What is the InChIKey of 1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine?
The InChIKey is JPVNDHHAQBPWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-8(15-2)9-3-4-12(11(14)5-9)17-7-10(13)6-16-17/h3-8,15H,1-2H3.
What are the key properties of 1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine?
1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine has a molecular weight of 253.71 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine is sourced from PubChem (CID 54909868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).