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

C17H15ClFN5O — CID 163813146

IUPAC5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESC[C@@H](O)c1cc(F)ccc1-n1nc(Cl)cc1Cc1cc(C#N)nn1C
InChIInChI=1S/C17H15ClFN5O/c1-10(25)15-5-11(19)3-4-16(15)24-14(8-17(18)22-24)7-13-6-12(9-20)21-23(13)2/h3-6,8,10,25H,7H2,1-2H3/t10-/m1/s1
InChIKeyNPAFDEZJURRECU-SNVBAGLBSA-N
MW359.79 g/mol
LogP2.91
Rot. Bonds4

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

5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 163813146) has the molecular formula C17H15ClFN5O and a molecular weight of 359.79 g/mol. Its IUPAC name is 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID163813146
Molecular FormulaC17H15ClFN5O
Molecular Weight359.79 g/mol
Exact Mass359.09
IUPAC Name5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESC[C@@H](O)c1cc(F)ccc1-n1nc(Cl)cc1Cc1cc(C#N)nn1C
InChIInChI=1S/C17H15ClFN5O/c1-10(25)15-5-11(19)3-4-16(15)24-14(8-17(18)22-24)7-13-6-12(9-20)21-23(13)2/h3-6,8,10,25H,7H2,1-2H3/t10-/m1/s1
InChIKeyNPAFDEZJURRECU-SNVBAGLBSA-N
XLogP2.91
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 163813146) is 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is C[C@@H](O)c1cc(F)ccc1-n1nc(Cl)cc1Cc1cc(C#N)nn1C.
What is the InChIKey of 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is NPAFDEZJURRECU-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15ClFN5O/c1-10(25)15-5-11(19)3-4-16(15)24-14(8-17(18)22-24)7-13-6-12(9-20)21-23(13)2/h3-6,8,10,25H,7H2,1-2H3/t10-/m1/s1.
What are the key properties of 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 359.79 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 163813146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).