1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile

C20H18FN3O2 — CID 155672057

IUPAC1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2F)c(COc2ccc(CCO)cc2)c1C#N
InChIInChI=1S/C20H18FN3O2/c1-14-17(12-22)20(24(23-14)19-5-3-2-4-18(19)21)13-26-16-8-6-15(7-9-16)10-11-25/h2-9,25H,10-11,13H2,1H3
InChIKeyUEVKRMHGNNZHPR-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.31
Rot. Bonds6

About 1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile

1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile (PubChem CID 155672057) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile
PubChem CID155672057
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2F)c(COc2ccc(CCO)cc2)c1C#N
InChIInChI=1S/C20H18FN3O2/c1-14-17(12-22)20(24(23-14)19-5-3-2-4-18(19)21)13-26-16-8-6-15(7-9-16)10-11-25/h2-9,25H,10-11,13H2,1H3
InChIKeyUEVKRMHGNNZHPR-UHFFFAOYSA-N
XLogP3.31
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile (CID 155672057) is 1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2F)c(COc2ccc(CCO)cc2)c1C#N.
What is the InChIKey of 1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile?
The InChIKey is UEVKRMHGNNZHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-14-17(12-22)20(24(23-14)19-5-3-2-4-18(19)21)13-26-16-8-6-15(7-9-16)10-11-25/h2-9,25H,10-11,13H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile?
1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile has a molecular weight of 351.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 155672057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).