1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile

C21H18ClF2N3O2 — CID 139489734

IUPAC1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccc(Cl)cc2)c(COc2c(F)cc(CCCO)cc2F)c1C#N
InChIInChI=1S/C21H18ClF2N3O2/c1-13-17(11-25)20(27(26-13)16-6-4-15(22)5-7-16)12-29-21-18(23)9-14(3-2-8-28)10-19(21)24/h4-7,9-10,28H,2-3,8,12H2,1H3
InChIKeyMNQAOWJWURFKHO-UHFFFAOYSA-N
MW417.84 g/mol
LogP4.49
Rot. Bonds7

About 1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile

1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile (PubChem CID 139489734) has the molecular formula C21H18ClF2N3O2 and a molecular weight of 417.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile
PubChem CID139489734
Molecular FormulaC21H18ClF2N3O2
Molecular Weight417.84 g/mol
Exact Mass417.11
IUPAC Name1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccc(Cl)cc2)c(COc2c(F)cc(CCCO)cc2F)c1C#N
InChIInChI=1S/C21H18ClF2N3O2/c1-13-17(11-25)20(27(26-13)16-6-4-15(22)5-7-16)12-29-21-18(23)9-14(3-2-8-28)10-19(21)24/h4-7,9-10,28H,2-3,8,12H2,1H3
InChIKeyMNQAOWJWURFKHO-UHFFFAOYSA-N
XLogP4.49
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile (CID 139489734) is 1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile is Cc1nn(-c2ccc(Cl)cc2)c(COc2c(F)cc(CCCO)cc2F)c1C#N.
What is the InChIKey of 1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile?
The InChIKey is MNQAOWJWURFKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O2/c1-13-17(11-25)20(27(26-13)16-6-4-15(22)5-7-16)12-29-21-18(23)9-14(3-2-8-28)10-19(21)24/h4-7,9-10,28H,2-3,8,12H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile?
1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile has a molecular weight of 417.84 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[[2,6-difluoro-4-(3-hydroxypropyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 139489734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).