4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole

C12H12ClFN2 — CID 121213375

IUPAC4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole
SMILESFCCn1cc(CCl)c(-c2ccccc2)n1
InChIInChI=1S/C12H12ClFN2/c13-8-11-9-16(7-6-14)15-12(11)10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyOXNWKWMWVCSPKF-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.26
Rot. Bonds4

About 4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole

4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole (PubChem CID 121213375) has the molecular formula C12H12ClFN2 and a molecular weight of 238.69 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole
PubChem CID121213375
Molecular FormulaC12H12ClFN2
Molecular Weight238.69 g/mol
Exact Mass238.07
IUPAC Name4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole
SMILESFCCn1cc(CCl)c(-c2ccccc2)n1
InChIInChI=1S/C12H12ClFN2/c13-8-11-9-16(7-6-14)15-12(11)10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyOXNWKWMWVCSPKF-UHFFFAOYSA-N
XLogP3.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.26
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)-1-(2-fluoroethyl)-3-phenylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole (CID 121213375) is 4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole is FCCn1cc(CCl)c(-c2ccccc2)n1.
What is the InChIKey of 4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole?
The InChIKey is OXNWKWMWVCSPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2/c13-8-11-9-16(7-6-14)15-12(11)10-4-2-1-3-5-10/h1-5,9H,6-8H2.
What are the key properties of 4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole?
4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole has a molecular weight of 238.69 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-fluoroethyl)-3-phenylpyrazole is sourced from PubChem (CID 121213375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).