4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole

C13H11ClF2N2 — CID 66439229

IUPAC4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole
SMILESFc1ccc(-n2ncc(CCl)c2C2CC2)c(F)c1
InChIInChI=1S/C13H11ClF2N2/c14-6-9-7-17-18(13(9)8-1-2-8)12-4-3-10(15)5-11(12)16/h3-5,7-8H,1-2,6H2
InChIKeyKWFFHSMXSBEESE-UHFFFAOYSA-N
MW268.69 g/mol
LogP3.77
Rot. Bonds3

About 4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole

4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole (PubChem CID 66439229) has the molecular formula C13H11ClF2N2 and a molecular weight of 268.69 g/mol. Its IUPAC name is 4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole
PubChem CID66439229
Molecular FormulaC13H11ClF2N2
Molecular Weight268.69 g/mol
Exact Mass268.06
IUPAC Name4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole
SMILESFc1ccc(-n2ncc(CCl)c2C2CC2)c(F)c1
InChIInChI=1S/C13H11ClF2N2/c14-6-9-7-17-18(13(9)8-1-2-8)12-4-3-10(15)5-11(12)16/h3-5,7-8H,1-2,6H2
InChIKeyKWFFHSMXSBEESE-UHFFFAOYSA-N
XLogP3.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole (CID 66439229) is 4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole is Fc1ccc(-n2ncc(CCl)c2C2CC2)c(F)c1.
What is the InChIKey of 4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole?
The InChIKey is KWFFHSMXSBEESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2/c14-6-9-7-17-18(13(9)8-1-2-8)12-4-3-10(15)5-11(12)16/h3-5,7-8H,1-2,6H2.
What are the key properties of 4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole?
4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole has a molecular weight of 268.69 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole is sourced from PubChem (CID 66439229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).