3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole

C7H9ClF2N2 — CID 155205619

IUPAC3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole
SMILESCC[C@@H](C(F)F)n1ccc(Cl)n1
InChIInChI=1S/C7H9ClF2N2/c1-2-5(7(9)10)12-4-3-6(8)11-12/h3-5,7H,2H2,1H3/t5-/m0/s1
InChIKeyUOWAQDGYTPKFCI-YFKPBYRVSA-N
MW194.61 g/mol
LogP2.75
Rot. Bonds3

About 3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole

3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole (PubChem CID 155205619) has the molecular formula C7H9ClF2N2 and a molecular weight of 194.61 g/mol. Its IUPAC name is 3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole.

Molecular Properties

Compound Name3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole
PubChem CID155205619
Molecular FormulaC7H9ClF2N2
Molecular Weight194.61 g/mol
Exact Mass194.04
IUPAC Name3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole
SMILESCC[C@@H](C(F)F)n1ccc(Cl)n1
InChIInChI=1S/C7H9ClF2N2/c1-2-5(7(9)10)12-4-3-6(8)11-12/h3-5,7H,2H2,1H3/t5-/m0/s1
InChIKeyUOWAQDGYTPKFCI-YFKPBYRVSA-N
XLogP2.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole?
The IUPAC name of 3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole (CID 155205619) is 3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole.
What is the SMILES notation for 3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole?
The canonical SMILES for 3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole is CC[C@@H](C(F)F)n1ccc(Cl)n1.
What is the InChIKey of 3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole?
The InChIKey is UOWAQDGYTPKFCI-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H9ClF2N2/c1-2-5(7(9)10)12-4-3-6(8)11-12/h3-5,7H,2H2,1H3/t5-/m0/s1.
What are the key properties of 3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole?
3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole has a molecular weight of 194.61 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(2S)-1,1-difluorobutan-2-yl]pyrazole is sourced from PubChem (CID 155205619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).