5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile

C11H7Cl2N3O — CID 116858586

IUPAC5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)n[nH]2)c(Cl)c1Cl
InChIInChI=1S/C11H7Cl2N3O/c1-17-9-3-2-7(10(12)11(9)13)8-4-6(5-14)15-16-8/h2-4H,1H3,(H,15,16)
InChIKeyKMZJDVVKMDVCIQ-UHFFFAOYSA-N
MW268.10 g/mol
LogP3.26
Rot. Bonds2

About 5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile

5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile (PubChem CID 116858586) has the molecular formula C11H7Cl2N3O and a molecular weight of 268.10 g/mol. Its IUPAC name is 5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile
PubChem CID116858586
Molecular FormulaC11H7Cl2N3O
Molecular Weight268.10 g/mol
Exact Mass267.00
IUPAC Name5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)n[nH]2)c(Cl)c1Cl
InChIInChI=1S/C11H7Cl2N3O/c1-17-9-3-2-7(10(12)11(9)13)8-4-6(5-14)15-16-8/h2-4H,1H3,(H,15,16)
InChIKeyKMZJDVVKMDVCIQ-UHFFFAOYSA-N
XLogP3.26
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.10
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile
CID 116858553
5-(2,3-dichloro-4-methoxyphenyl)-1,2-oxazole-3-carbonitrile
CID 116858945
1,2-dichloro-4-(2,3-dichloro-4-methoxyphenyl)-3-methoxybenzene
CID 54485127
6-(2-methoxyphenyl)-2-oxo-1H-pyrimidine-4-carbonitrile
CID 39246998
2-[5-methoxy-6-(2,3,4-trichlorophenyl)-2-pyridinyl]acetonitrile
CID 134636450
2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile
CID 39374773
3-chloro-4-methoxy-2-methylbenzonitrile
CID 163388900
1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile
CID 116818289
5-chloro-3-(4-methoxynaphthalen-1-yl)-1,2-oxazole
CID 80646327
5-bromo-4-(2,3-dichloro-4-methoxyphenyl)-1H-imidazole
CID 84604621
5-(2,3-dichloro-6-methoxyphenyl)pyridine-2-carbonitrile;ethane
CID 156723606
5-bromo-4-(2,3-dichloro-4-methoxyphenyl)-2-methyl-1H-imidazole
CID 84610430

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile?
The IUPAC name of 5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile (CID 116858586) is 5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile.
What is the SMILES notation for 5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile?
The canonical SMILES for 5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile is COc1ccc(-c2cc(C#N)n[nH]2)c(Cl)c1Cl.
What is the InChIKey of 5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile?
The InChIKey is KMZJDVVKMDVCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3O/c1-17-9-3-2-7(10(12)11(9)13)8-4-6(5-14)15-16-8/h2-4H,1H3,(H,15,16).
What are the key properties of 5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile?
5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile has a molecular weight of 268.10 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dichloro-4-methoxyphenyl)-1H-pyrazole-3-carbonitrile is sourced from PubChem (CID 116858586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).