2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile

C17H21N3O — CID 157400857

IUPAC2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile
SMILESCOc1ccc(Cn2nc(C)c(C(C)(C)C#N)c2C)cc1
InChIInChI=1S/C17H21N3O/c1-12-16(17(3,4)11-18)13(2)20(19-12)10-14-6-8-15(21-5)9-7-14/h6-9H,10H2,1-5H3
InChIKeyBNDHXBDLTJVQSA-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.36
Rot. Bonds4

About 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile

2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile (PubChem CID 157400857) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile
PubChem CID157400857
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile
SMILESCOc1ccc(Cn2nc(C)c(C(C)(C)C#N)c2C)cc1
InChIInChI=1S/C17H21N3O/c1-12-16(17(3,4)11-18)13(2)20(19-12)10-14-6-8-15(21-5)9-7-14/h6-9H,10H2,1-5H3
InChIKeyBNDHXBDLTJVQSA-UHFFFAOYSA-N
XLogP3.36
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-ethyl-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-2-methylpropanenitrile
CID 148817963
4-[(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]pyridine
CID 122425562
N-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9208102
N-(4-methoxyphenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9042194
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740
1-benzyl-N-[(4-methoxyphenyl)methyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 29219521
4-tert-butyl-3-ethoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine
CID 90869563
[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690785
ethane;1-[(4-methoxyphenyl)methyl]-4-methylimidazole
CID 144619919
1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9042189
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile
CID 60702946

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile (CID 157400857) is 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile is COc1ccc(Cn2nc(C)c(C(C)(C)C#N)c2C)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile?
The InChIKey is BNDHXBDLTJVQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12-16(17(3,4)11-18)13(2)20(19-12)10-14-6-8-15(21-5)9-7-14/h6-9H,10H2,1-5H3.
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile?
2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile has a molecular weight of 283.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanenitrile is sourced from PubChem (CID 157400857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).