3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole

C14H12ClFN4 — CID 118864331

IUPAC3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESCn1ccc(Cn2cc(-c3ccc(Cl)c(F)c3)cn2)n1
InChIInChI=1S/C14H12ClFN4/c1-19-5-4-12(18-19)9-20-8-11(7-17-20)10-2-3-13(15)14(16)6-10/h2-8H,9H2,1H3
InChIKeyPXLCOAZGYOBHBQ-UHFFFAOYSA-N
MW290.73 g/mol
LogP3.12
Rot. Bonds3

About 3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole

3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole (PubChem CID 118864331) has the molecular formula C14H12ClFN4 and a molecular weight of 290.73 g/mol. Its IUPAC name is 3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
PubChem CID118864331
Molecular FormulaC14H12ClFN4
Molecular Weight290.73 g/mol
Exact Mass290.07
IUPAC Name3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESCn1ccc(Cn2cc(-c3ccc(Cl)c(F)c3)cn2)n1
InChIInChI=1S/C14H12ClFN4/c1-19-5-4-12(18-19)9-20-8-11(7-17-20)10-2-3-13(15)14(16)6-10/h2-8H,9H2,1H3
InChIKeyPXLCOAZGYOBHBQ-UHFFFAOYSA-N
XLogP3.12
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of 3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole (CID 118864331) is 3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole is Cn1ccc(Cn2cc(-c3ccc(Cl)c(F)c3)cn2)n1.
What is the InChIKey of 3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
The InChIKey is PXLCOAZGYOBHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4/c1-19-5-4-12(18-19)9-20-8-11(7-17-20)10-2-3-13(15)14(16)6-10/h2-8H,9H2,1H3.
What are the key properties of 3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole has a molecular weight of 290.73 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 118864331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).