1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole

C15H17F2N3 — CID 95297049

IUPAC1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole
SMILESCc1cnn(C2CN([C@@H](C)c3c(F)cccc3F)C2)c1
InChIInChI=1S/C15H17F2N3/c1-10-6-18-20(7-10)12-8-19(9-12)11(2)15-13(16)4-3-5-14(15)17/h3-7,11-12H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyNAKWSWIXVFXIDM-NSHDSACASA-N
MW277.32 g/mol
LogP3.09
Rot. Bonds3

About 1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole

1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole (PubChem CID 95297049) has the molecular formula C15H17F2N3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole.

Molecular Properties

Compound Name1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole
PubChem CID95297049
Molecular FormulaC15H17F2N3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole
SMILESCc1cnn(C2CN([C@@H](C)c3c(F)cccc3F)C2)c1
InChIInChI=1S/C15H17F2N3/c1-10-6-18-20(7-10)12-8-19(9-12)11(2)15-13(16)4-3-5-14(15)17/h3-7,11-12H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyNAKWSWIXVFXIDM-NSHDSACASA-N
XLogP3.09
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole?
The IUPAC name of 1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole (CID 95297049) is 1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole.
What is the SMILES notation for 1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole?
The canonical SMILES for 1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole is Cc1cnn(C2CN([C@@H](C)c3c(F)cccc3F)C2)c1.
What is the InChIKey of 1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole?
The InChIKey is NAKWSWIXVFXIDM-NSHDSACASA-N. The full InChI is InChI=1S/C15H17F2N3/c1-10-6-18-20(7-10)12-8-19(9-12)11(2)15-13(16)4-3-5-14(15)17/h3-7,11-12H,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole?
1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole has a molecular weight of 277.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]azetidin-3-yl]-4-methylpyrazole is sourced from PubChem (CID 95297049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).