3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile

C14H14ClN3O — CID 107663259

IUPAC3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCc1c(Cl)c(C)nn1C
InChIInChI=1S/C14H14ClN3O/c1-9-4-5-11(7-16)6-13(9)19-8-12-14(15)10(2)17-18(12)3/h4-6H,8H2,1-3H3
InChIKeyMBEDNLITJMLEOR-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.14
Rot. Bonds3

About 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile

3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile (PubChem CID 107663259) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile
PubChem CID107663259
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCc1c(Cl)c(C)nn1C
InChIInChI=1S/C14H14ClN3O/c1-9-4-5-11(7-16)6-13(9)19-8-12-14(15)10(2)17-18(12)3/h4-6H,8H2,1-3H3
InChIKeyMBEDNLITJMLEOR-UHFFFAOYSA-N
XLogP3.14
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile
CID 103760389
3-[(6-chloro-2-pyridinyl)methoxy]-4-methylbenzonitrile
CID 103760415
3-[(3,6-dichloro-2-pyridinyl)methoxy]-4-methylbenzonitrile
CID 104693556
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 79588486
3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-4-methylbenzonitrile
CID 107663258
[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-3-fluorophenyl]methanamine
CID 107686227
1-[3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-6-methyl-2-pyridinyl]-N-methylmethanamine
CID 79151277
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
N-[1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylphenyl]ethylidene]hydroxylamine
CID 77103699
5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide
CID 83146255
4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole
CID 112613378
4-chloro-1-ethyl-3-methyl-5-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole
CID 80999468

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile (CID 107663259) is 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCc1c(Cl)c(C)nn1C.
What is the InChIKey of 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile?
The InChIKey is MBEDNLITJMLEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-9-4-5-11(7-16)6-13(9)19-8-12-14(15)10(2)17-18(12)3/h4-6H,8H2,1-3H3.
What are the key properties of 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile?
3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile has a molecular weight of 275.74 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107663259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).