4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole

C16H16BrF3N2 — CID 68662963

IUPAC4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole
SMILESCc1nn(CC2CCC(F)(F)C2)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C16H16BrF3N2/c1-10-14(17)15(12-2-4-13(18)5-3-12)22(21-10)9-11-6-7-16(19,20)8-11/h2-5,11H,6-9H2,1H3
InChIKeyLIECKZFZXAXFCG-UHFFFAOYSA-N
MW373.22 g/mol
LogP5.20
Rot. Bonds3

About 4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole

4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole (PubChem CID 68662963) has the molecular formula C16H16BrF3N2 and a molecular weight of 373.22 g/mol. Its IUPAC name is 4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole
PubChem CID68662963
Molecular FormulaC16H16BrF3N2
Molecular Weight373.22 g/mol
Exact Mass372.04
IUPAC Name4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole
SMILESCc1nn(CC2CCC(F)(F)C2)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C16H16BrF3N2/c1-10-14(17)15(12-2-4-13(18)5-3-12)22(21-10)9-11-6-7-16(19,20)8-11/h2-5,11H,6-9H2,1H3
InChIKeyLIECKZFZXAXFCG-UHFFFAOYSA-N
XLogP5.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.22
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole?
The IUPAC name of 4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole (CID 68662963) is 4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole.
What is the SMILES notation for 4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole?
The canonical SMILES for 4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole is Cc1nn(CC2CCC(F)(F)C2)c(-c2ccc(F)cc2)c1Br.
What is the InChIKey of 4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole?
The InChIKey is LIECKZFZXAXFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2/c1-10-14(17)15(12-2-4-13(18)5-3-12)22(21-10)9-11-6-7-16(19,20)8-11/h2-5,11H,6-9H2,1H3.
What are the key properties of 4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole?
4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole has a molecular weight of 373.22 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3,3-difluorocyclopentyl)methyl]-5-(4-fluorophenyl)-3-methylpyrazole is sourced from PubChem (CID 68662963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).