2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile

C16H17N3O — CID 175670329

IUPAC2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile
SMILESCOc1ccc(-c2cnn(CC3CC3)c2)cc1CC#N
InChIInChI=1S/C16H17N3O/c1-20-16-5-4-13(8-14(16)6-7-17)15-9-18-19(11-15)10-12-2-3-12/h4-5,8-9,11-12H,2-3,6,10H2,1H3
InChIKeyWKQOUVTZJODGIL-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.03
Rot. Bonds5

About 2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile

2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile (PubChem CID 175670329) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile
PubChem CID175670329
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile
SMILESCOc1ccc(-c2cnn(CC3CC3)c2)cc1CC#N
InChIInChI=1S/C16H17N3O/c1-20-16-5-4-13(8-14(16)6-7-17)15-9-18-19(11-15)10-12-2-3-12/h4-5,8-9,11-12H,2-3,6,10H2,1H3
InChIKeyWKQOUVTZJODGIL-UHFFFAOYSA-N
XLogP3.03
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(cyanomethyl)-4-methoxyphenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670326
3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile
CID 82121835
3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 172914763
3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile
CID 172990860
4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-N-methoxy-2-N-oxidobenzene-1,2-diamine
CID 163920758
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]ethanol
CID 94267593
2-[4-(1-ethylsulfonylpyrazol-4-yl)-2-methoxyphenyl]acetonitrile
CID 175670365
6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid
CID 172868753
4-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzaldehyde
CID 172994007
2-[2-methoxy-5-(3-propan-2-ylphenyl)phenyl]acetonitrile
CID 175670294
2,6-dichloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]pyridine
CID 163201424
4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
CID 122555883

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile?
The IUPAC name of 2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile (CID 175670329) is 2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile?
The canonical SMILES for 2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile is COc1ccc(-c2cnn(CC3CC3)c2)cc1CC#N.
What is the InChIKey of 2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile?
The InChIKey is WKQOUVTZJODGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-20-16-5-4-13(8-14(16)6-7-17)15-9-18-19(11-15)10-12-2-3-12/h4-5,8-9,11-12H,2-3,6,10H2,1H3.
What are the key properties of 2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile?
2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile is sourced from PubChem (CID 175670329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).