1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine

C12H13ClFN3 — CID 112734721

IUPAC1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1ccn(-c2cc(C)c(F)cc2Cl)n1
InChIInChI=1S/C12H13ClFN3/c1-8-5-12(10(13)6-11(8)14)17-4-3-9(16-17)7-15-2/h3-6,15H,7H2,1-2H3
InChIKeyQUWBARLOCXRWMN-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.69
Rot. Bonds3

About 1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine

1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 112734721) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID112734721
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1ccn(-c2cc(C)c(F)cc2Cl)n1
InChIInChI=1S/C12H13ClFN3/c1-8-5-12(10(13)6-11(8)14)17-4-3-9(16-17)7-15-2/h3-6,15H,7H2,1-2H3
InChIKeyQUWBARLOCXRWMN-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine (CID 112734721) is 1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1ccn(-c2cc(C)c(F)cc2Cl)n1.
What is the InChIKey of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is QUWBARLOCXRWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-8-5-12(10(13)6-11(8)14)17-4-3-9(16-17)7-15-2/h3-6,15H,7H2,1-2H3.
What are the key properties of 1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine?
1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 253.71 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-fluoro-5-methylphenyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 112734721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).