4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile

C13H13N3O — CID 81346145

IUPAC4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile
SMILESCc1cc(Oc2ccc(C#N)c(C)c2)n(C)n1
InChIInChI=1S/C13H13N3O/c1-9-6-12(5-4-11(9)8-14)17-13-7-10(2)15-16(13)3/h4-7H,1-3H3
InChIKeyBBQPSQUFMUOCOF-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.70
Rot. Bonds2

About 4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile

4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile (PubChem CID 81346145) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile
PubChem CID81346145
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile
SMILESCc1cc(Oc2ccc(C#N)c(C)c2)n(C)n1
InChIInChI=1S/C13H13N3O/c1-9-6-12(5-4-11(9)8-14)17-13-7-10(2)15-16(13)3/h4-7H,1-3H3
InChIKeyBBQPSQUFMUOCOF-UHFFFAOYSA-N
XLogP2.70
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
CID 81346146
2-(2,5-dimethylpyrazol-3-yl)oxy-6-methylpyridine-3-carbonitrile
CID 81346292
5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
CID 114891082
3-(2,5-dimethylpyrazol-3-yl)oxypyridazine-4-carbonitrile
CID 81346295
2-methyl-4-pyrimidin-2-yloxybenzonitrile
CID 70098326
4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 81346371
2-(2,5-dimethylpyrazol-3-yl)oxypyrimidine-4-carbonitrile
CID 107546006
4-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
CID 81279568
4-(3-amino-4-methylphenoxy)-2-methylbenzonitrile
CID 114252551
4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile
CID 103566752
2-amino-5-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid
CID 81346605
4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-methylbenzonitrile
CID 103174716

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile (CID 81346145) is 4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile is Cc1cc(Oc2ccc(C#N)c(C)c2)n(C)n1.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile?
The InChIKey is BBQPSQUFMUOCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-9-6-12(5-4-11(9)8-14)17-13-7-10(2)15-16(13)3/h4-7H,1-3H3.
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile?
4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile is sourced from PubChem (CID 81346145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).