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

C20H19N3O2 — CID 139489516

IUPAC5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(COc2cccc(CCO)c2)c1C#N
InChIInChI=1S/C20H19N3O2/c1-15-19(13-21)20(23(22-15)17-7-3-2-4-8-17)14-25-18-9-5-6-16(12-18)10-11-24/h2-9,12,24H,10-11,14H2,1H3
InChIKeyTWCZPWQOUDLYHD-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.17
Rot. Bonds6

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

5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 139489516) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID139489516
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(COc2cccc(CCO)c2)c1C#N
InChIInChI=1S/C20H19N3O2/c1-15-19(13-21)20(23(22-15)17-7-3-2-4-8-17)14-25-18-9-5-6-16(12-18)10-11-24/h2-9,12,24H,10-11,14H2,1H3
InChIKeyTWCZPWQOUDLYHD-UHFFFAOYSA-N
XLogP3.17
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluorophenyl)-5-[[4-(2-hydroxyethyl)phenoxy]methyl]-3-methylpyrazole-4-carbonitrile
CID 155672057
5-[(4-cyano-2,6-difluorophenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 155672079
tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate
CID 159646520
5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 139489509
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate
CID 27916447
N-[2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]ethyl]benzenesulfonamide
CID 139489528
tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate
CID 175068465
5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 30909183
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 25309152
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate
CID 55397114
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium
CID 71813499
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate
CID 42490131

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 139489516) is 5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(COc2cccc(CCO)c2)c1C#N.
What is the InChIKey of 5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is TWCZPWQOUDLYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-15-19(13-21)20(23(22-15)17-7-3-2-4-8-17)14-25-18-9-5-6-16(12-18)10-11-24/h2-9,12,24H,10-11,14H2,1H3.
What are the key properties of 5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 333.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 139489516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).