1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide

C12H12FN3O2 — CID 64780589

IUPAC1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide
SMILESC[C@H](O)c1ccc(-n2ccc(C(N)=O)n2)c(F)c1
InChIInChI=1S/C12H12FN3O2/c1-7(17)8-2-3-11(9(13)6-8)16-5-4-10(15-16)12(14)18/h2-7,17H,1H3,(H2,14,18)/t7-/m0/s1
InChIKeyXMUYLLQFLWEMNF-ZETCQYMHSA-N
MW249.25 g/mol
LogP1.16
Rot. Bonds3

About 1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide

1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide (PubChem CID 64780589) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide
PubChem CID64780589
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide
SMILESC[C@H](O)c1ccc(-n2ccc(C(N)=O)n2)c(F)c1
InChIInChI=1S/C12H12FN3O2/c1-7(17)8-2-3-11(9(13)6-8)16-5-4-10(15-16)12(14)18/h2-7,17H,1H3,(H2,14,18)/t7-/m0/s1
InChIKeyXMUYLLQFLWEMNF-ZETCQYMHSA-N
XLogP1.16
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide (CID 64780589) is 1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide is C[C@H](O)c1ccc(-n2ccc(C(N)=O)n2)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is XMUYLLQFLWEMNF-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-7(17)8-2-3-11(9(13)6-8)16-5-4-10(15-16)12(14)18/h2-7,17H,1H3,(H2,14,18)/t7-/m0/s1.
What are the key properties of 1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide?
1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 249.25 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 64780589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).