3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile

C15H16ClN3O — CID 115481077

IUPAC3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile
SMILESCCn1nc(C)c(Cl)c1CC(O)c1cccc(C#N)c1
InChIInChI=1S/C15H16ClN3O/c1-3-19-13(15(16)10(2)18-19)8-14(20)12-6-4-5-11(7-12)9-17/h4-7,14,20H,3,8H2,1-2H3
InChIKeyOCBNFDFSAIEKDL-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.01
Rot. Bonds4

About 3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile

3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile (PubChem CID 115481077) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile
PubChem CID115481077
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile
SMILESCCn1nc(C)c(Cl)c1CC(O)c1cccc(C#N)c1
InChIInChI=1S/C15H16ClN3O/c1-3-19-13(15(16)10(2)18-19)8-14(20)12-6-4-5-11(7-12)9-17/h4-7,14,20H,3,8H2,1-2H3
InChIKeyOCBNFDFSAIEKDL-UHFFFAOYSA-N
XLogP3.01
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(3-methylphenyl)propan-1-ol
CID 79424330
1-(2-amino-5-bromophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanol
CID 82703409
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
1-(3-aminophenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanol
CID 106695693
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(3-fluorophenyl)propan-1-ol
CID 79431173
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(6-methoxy-2-pyridinyl)ethanol
CID 103348004
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol
CID 107969729
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dimethylfuran-3-yl)ethanol
CID 115813255
1-(4-bromo-2,6-difluorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanol
CID 115813288
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[3-(dimethylamino)phenyl]ethanol
CID 105106467
5-[3-bromo-2-(3-fluorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 79432479
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(4-methyl-1,3-thiazol-5-yl)ethanol
CID 105107414

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile (CID 115481077) is 3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile is CCn1nc(C)c(Cl)c1CC(O)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile?
The InChIKey is OCBNFDFSAIEKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-3-19-13(15(16)10(2)18-19)8-14(20)12-6-4-5-11(7-12)9-17/h4-7,14,20H,3,8H2,1-2H3.
What are the key properties of 3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile?
3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile has a molecular weight of 289.77 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 115481077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).