3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine

C11H11ClFN3 — CID 116826863

IUPAC3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine
SMILESCc1cc(Cl)c(-c2n[nH]c(C)c2N)cc1F
InChIInChI=1S/C11H11ClFN3/c1-5-3-8(12)7(4-9(5)13)11-10(14)6(2)15-16-11/h3-4H,14H2,1-2H3,(H,15,16)
InChIKeyIUELBZRCRMQXMV-UHFFFAOYSA-N
MW239.68 g/mol
LogP3.07
Rot. Bonds1

About 3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine

3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine (PubChem CID 116826863) has the molecular formula C11H11ClFN3 and a molecular weight of 239.68 g/mol. Its IUPAC name is 3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine.

Molecular Properties

Compound Name3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine
PubChem CID116826863
Molecular FormulaC11H11ClFN3
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC Name3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine
SMILESCc1cc(Cl)c(-c2n[nH]c(C)c2N)cc1F
InChIInChI=1S/C11H11ClFN3/c1-5-3-8(12)7(4-9(5)13)11-10(14)6(2)15-16-11/h3-4H,14H2,1-2H3,(H,15,16)
InChIKeyIUELBZRCRMQXMV-UHFFFAOYSA-N
XLogP3.07
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine?
The IUPAC name of 3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine (CID 116826863) is 3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine.
What is the SMILES notation for 3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine?
The canonical SMILES for 3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine is Cc1cc(Cl)c(-c2n[nH]c(C)c2N)cc1F.
What is the InChIKey of 3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine?
The InChIKey is IUELBZRCRMQXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3/c1-5-3-8(12)7(4-9(5)13)11-10(14)6(2)15-16-11/h3-4H,14H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine?
3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine has a molecular weight of 239.68 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine is sourced from PubChem (CID 116826863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).