2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile

C14H15N3O2 — CID 103376511

IUPAC2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile
SMILESN#CC(OCCCO)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H15N3O2/c15-9-14(19-8-4-7-18)12-10-16-17(11-12)13-5-2-1-3-6-13/h1-3,5-6,10-11,14,18H,4,7-8H2
InChIKeySFDFZWMIZYQGRP-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.84
Rot. Bonds6

About 2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile

2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile (PubChem CID 103376511) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile
PubChem CID103376511
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile
SMILESN#CC(OCCCO)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H15N3O2/c15-9-14(19-8-4-7-18)12-10-16-17(11-12)13-5-2-1-3-6-13/h1-3,5-6,10-11,14,18H,4,7-8H2
InChIKeySFDFZWMIZYQGRP-UHFFFAOYSA-N
XLogP1.84
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1-phenylpyrazol-4-yl)methanediol
CID 70397428
2-[hydroxy-(1-phenylpyrazol-4-yl)methyl]pentanenitrile
CID 79412762
2-[1-(1-phenylpyrazol-4-yl)ethylamino]ethanol
CID 81302041
4-methoxy-3-[1-(1-phenylpyrazol-4-yl)ethylamino]butan-1-ol
CID 103785449
N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-(dimethylamino)acetamide
CID 99857495
2-(1-phenylpyrazol-4-yl)-2-piperazin-1-ylacetonitrile
CID 43176136
1-(1-phenylpyrazol-4-yl)pent-4-yn-1-ol
CID 63895964
2-[1-(1-phenylpyrazol-4-yl)ethylamino]propan-1-ol
CID 81343823
4-methoxy-4-methyl-1-(1-phenylpyrazol-4-yl)pentan-1-ol
CID 103028464
2-(2-methylphenyl)-1-(1-phenylpyrazol-4-yl)ethanol
CID 61089136
(3,5-dichlorophenyl)-(1-phenylpyrazol-4-yl)methanol
CID 61088968
N-[(S)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-ethoxybenzamide
CID 97247015

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile?
The IUPAC name of 2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile (CID 103376511) is 2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile?
The canonical SMILES for 2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile is N#CC(OCCCO)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile?
The InChIKey is SFDFZWMIZYQGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-9-14(19-8-4-7-18)12-10-16-17(11-12)13-5-2-1-3-6-13/h1-3,5-6,10-11,14,18H,4,7-8H2.
What are the key properties of 2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile?
2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile has a molecular weight of 257.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile is sourced from PubChem (CID 103376511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).