4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole

C12H12ClFN2 — CID 2773627

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C12H12ClFN2/c1-7-9(8(2)16-15-7)6-10-11(13)4-3-5-12(10)14/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyBUPFOZKQZDGWGT-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.41
Rot. Bonds2

About 4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole

4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole (PubChem CID 2773627) has the molecular formula C12H12ClFN2 and a molecular weight of 238.69 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole
PubChem CID2773627
Molecular FormulaC12H12ClFN2
Molecular Weight238.69 g/mol
Exact Mass238.07
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C12H12ClFN2/c1-7-9(8(2)16-15-7)6-10-11(13)4-3-5-12(10)14/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyBUPFOZKQZDGWGT-UHFFFAOYSA-N
XLogP3.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole (CID 2773627) is 4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole is Cc1n[nH]c(C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is BUPFOZKQZDGWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2/c1-7-9(8(2)16-15-7)6-10-11(13)4-3-5-12(10)14/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole?
4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 238.69 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 2773627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).