5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

C18H15F4N5O — CID 164718964

IUPAC5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESC[C@@H](O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cc(C#N)nn1C
InChIInChI=1S/C18H15F4N5O/c1-10(28)15-5-11(19)3-4-16(15)27-14(8-17(25-27)18(20,21)22)7-13-6-12(9-23)24-26(13)2/h3-6,8,10,28H,7H2,1-2H3/t10-/m1/s1
InChIKeyAPWPLEJJCTWIDB-SNVBAGLBSA-N
MW393.34 g/mol
LogP3.28
Rot. Bonds4

About 5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164718964) has the molecular formula C18H15F4N5O and a molecular weight of 393.34 g/mol. Its IUPAC name is 5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID164718964
Molecular FormulaC18H15F4N5O
Molecular Weight393.34 g/mol
Exact Mass393.12
IUPAC Name5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESC[C@@H](O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cc(C#N)nn1C
InChIInChI=1S/C18H15F4N5O/c1-10(28)15-5-11(19)3-4-16(15)27-14(8-17(25-27)18(20,21)22)7-13-6-12(9-23)24-26(13)2/h3-6,8,10,28H,7H2,1-2H3/t10-/m1/s1
InChIKeyAPWPLEJJCTWIDB-SNVBAGLBSA-N
XLogP3.28
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 164718964) is 5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is C[C@@H](O)c1cc(F)ccc1-n1nc(C(F)(F)F)cc1Cc1cc(C#N)nn1C.
What is the InChIKey of 5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is APWPLEJJCTWIDB-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15F4N5O/c1-10(28)15-5-11(19)3-4-16(15)27-14(8-17(25-27)18(20,21)22)7-13-6-12(9-23)24-26(13)2/h3-6,8,10,28H,7H2,1-2H3/t10-/m1/s1.
What are the key properties of 5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 393.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164718964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).