4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole

C13H14F2N2 — CID 148643354

IUPAC4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole
SMILESCC[C@@H](C)c1cnn(-c2ccc(F)cc2F)c1
InChIInChI=1S/C13H14F2N2/c1-3-9(2)10-7-16-17(8-10)13-5-4-11(14)6-12(13)15/h4-9H,3H2,1-2H3/t9-/m1/s1
InChIKeyNKLWVFRQIVNWMN-SECBINFHSA-N
MW236.27 g/mol
LogP3.66
Rot. Bonds3

About 4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole

4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole (PubChem CID 148643354) has the molecular formula C13H14F2N2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole.

Molecular Properties

Compound Name4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole
PubChem CID148643354
Molecular FormulaC13H14F2N2
Molecular Weight236.27 g/mol
Exact Mass236.11
IUPAC Name4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole
SMILESCC[C@@H](C)c1cnn(-c2ccc(F)cc2F)c1
InChIInChI=1S/C13H14F2N2/c1-3-9(2)10-7-16-17(8-10)13-5-4-11(14)6-12(13)15/h4-9H,3H2,1-2H3/t9-/m1/s1
InChIKeyNKLWVFRQIVNWMN-SECBINFHSA-N
XLogP3.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole?
The IUPAC name of 4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole (CID 148643354) is 4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole.
What is the SMILES notation for 4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole?
The canonical SMILES for 4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole is CC[C@@H](C)c1cnn(-c2ccc(F)cc2F)c1.
What is the InChIKey of 4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole?
The InChIKey is NKLWVFRQIVNWMN-SECBINFHSA-N. The full InChI is InChI=1S/C13H14F2N2/c1-3-9(2)10-7-16-17(8-10)13-5-4-11(14)6-12(13)15/h4-9H,3H2,1-2H3/t9-/m1/s1.
What are the key properties of 4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole?
4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole has a molecular weight of 236.27 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-butan-2-yl]-1-(2,4-difluorophenyl)pyrazole is sourced from PubChem (CID 148643354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).