4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile

C13H19N3O2 — CID 114558157

IUPAC4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile
SMILESCCCn1nccc1C(O)C1(C#N)CCOCC1
InChIInChI=1S/C13H19N3O2/c1-2-7-16-11(3-6-15-16)12(17)13(10-14)4-8-18-9-5-13/h3,6,12,17H,2,4-5,7-9H2,1H3
InChIKeyWSPMUJUHVJOJPX-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.65
Rot. Bonds4

About 4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile

4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile (PubChem CID 114558157) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile
PubChem CID114558157
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile
SMILESCCCn1nccc1C(O)C1(C#N)CCOCC1
InChIInChI=1S/C13H19N3O2/c1-2-7-16-11(3-6-15-16)12(17)13(10-14)4-8-18-9-5-13/h3,6,12,17H,2,4-5,7-9H2,1H3
InChIKeyWSPMUJUHVJOJPX-UHFFFAOYSA-N
XLogP1.65
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 114558118
1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 114558116
(1-methoxycyclohexyl)-(2-propylpyrazol-3-yl)methanol
CID 116753279
[1-(dimethylamino)-4-methylcyclohexyl]-(2-propylpyrazol-3-yl)methanol
CID 79075090
3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile
CID 79127086
1-[hydroxy-(3-propylimidazol-4-yl)methyl]cycloheptane-1-carbonitrile
CID 79126912
2,2,2-trifluoro-1-(2-propylpyrazol-3-yl)ethanol
CID 63977421
oxan-3-yl-(2-propylpyrazol-3-yl)methanol
CID 63977183
(2-ethylpyrazol-3-yl)-(1-methylcyclohexyl)methanol
CID 106830881
4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile
CID 79136500
3-(dimethylamino)-1-(2-propylpyrazol-3-yl)propan-1-ol
CID 115345864
2-amino-1-(2-propylpyrazol-3-yl)propane-1,3-diol
CID 114558108

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile (CID 114558157) is 4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile is CCCn1nccc1C(O)C1(C#N)CCOCC1.
What is the InChIKey of 4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile?
The InChIKey is WSPMUJUHVJOJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-7-16-11(3-6-15-16)12(17)13(10-14)4-8-18-9-5-13/h3,6,12,17H,2,4-5,7-9H2,1H3.
What are the key properties of 4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile?
4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile has a molecular weight of 249.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 114558157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).