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

C18H18FN5O — CID 164718925

IUPAC5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCc1cc(Cc2cc(C#N)nn2C)n(-c2ccc(F)cc2C(C)O)n1
InChIInChI=1S/C18H18FN5O/c1-11-6-16(9-15-8-14(10-20)22-23(15)3)24(21-11)18-5-4-13(19)7-17(18)12(2)25/h4-8,12,25H,9H2,1-3H3
InChIKeyTXJXOVAKMZRZHA-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.57
Rot. Bonds4

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

5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164718925) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID164718925
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCc1cc(Cc2cc(C#N)nn2C)n(-c2ccc(F)cc2C(C)O)n1
InChIInChI=1S/C18H18FN5O/c1-11-6-16(9-15-8-14(10-20)22-23(15)3)24(21-11)18-5-4-13(19)7-17(18)12(2)25/h4-8,12,25H,9H2,1-3H3
InChIKeyTXJXOVAKMZRZHA-UHFFFAOYSA-N
XLogP2.57
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 164718925) is 5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile is Cc1cc(Cc2cc(C#N)nn2C)n(-c2ccc(F)cc2C(C)O)n1.
What is the InChIKey of 5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is TXJXOVAKMZRZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-11-6-16(9-15-8-14(10-20)22-23(15)3)24(21-11)18-5-4-13(19)7-17(18)12(2)25/h4-8,12,25H,9H2,1-3H3.
What are the key properties of 5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile?
5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 339.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164718925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).