4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile

C13H13N3O2 — CID 104893488

IUPAC4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile
SMILESC[C@@H](O)c1ccc(C#N)cc1Oc1cnn(C)c1
InChIInChI=1S/C13H13N3O2/c1-9(17)12-4-3-10(6-14)5-13(12)18-11-7-15-16(2)8-11/h3-5,7-9,17H,1-2H3/t9-/m1/s1
InChIKeyWSGOPSCEAXOKIK-SECBINFHSA-N
MW243.27 g/mol
LogP2.14
Rot. Bonds3

About 4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile

4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile (PubChem CID 104893488) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile
PubChem CID104893488
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile
SMILESC[C@@H](O)c1ccc(C#N)cc1Oc1cnn(C)c1
InChIInChI=1S/C13H13N3O2/c1-9(17)12-4-3-10(6-14)5-13(12)18-11-7-15-16(2)8-11/h3-5,7-9,17H,1-2H3/t9-/m1/s1
InChIKeyWSGOPSCEAXOKIK-SECBINFHSA-N
XLogP2.14
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 83619748
2-(1-methylpyrazol-4-yl)oxypyridine-4-carbonitrile
CID 116792720
1-[3-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanol
CID 116793012
(1R)-1-[3-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanol
CID 104893471
5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 114891101
1-[2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanol
CID 116802017
3-(5-bromo-2,3-difluorophenoxy)-4-[(1R)-1-hydroxyethyl]benzonitrile
CID 107100113
3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile
CID 116689378
(1-methylpyrazol-4-yl) 3-cyanobenzoate
CID 86814188
4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 82970383
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile?
The IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile (CID 104893488) is 4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile.
What is the SMILES notation for 4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile?
The canonical SMILES for 4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile is C[C@@H](O)c1ccc(C#N)cc1Oc1cnn(C)c1.
What is the InChIKey of 4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile?
The InChIKey is WSGOPSCEAXOKIK-SECBINFHSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9(17)12-4-3-10(6-14)5-13(12)18-11-7-15-16(2)8-11/h3-5,7-9,17H,1-2H3/t9-/m1/s1.
What are the key properties of 4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile?
4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile has a molecular weight of 243.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxyethyl]-3-(1-methylpyrazol-4-yl)oxybenzonitrile is sourced from PubChem (CID 104893488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).