5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile

C17H10ClN3O2 — CID 82220217

IUPAC5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)OCO3)n(-c2ccccc2Cl)n1
InChIInChI=1S/C17H10ClN3O2/c18-13-3-1-2-4-14(13)21-15(8-12(9-19)20-21)11-5-6-16-17(7-11)23-10-22-16/h1-8H,10H2
InChIKeyBGAPLIHRJBXWSS-UHFFFAOYSA-N
MW323.74 g/mol
LogP3.79
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile

5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile (PubChem CID 82220217) has the molecular formula C17H10ClN3O2 and a molecular weight of 323.74 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile
PubChem CID82220217
Molecular FormulaC17H10ClN3O2
Molecular Weight323.74 g/mol
Exact Mass323.05
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)OCO3)n(-c2ccccc2Cl)n1
InChIInChI=1S/C17H10ClN3O2/c18-13-3-1-2-4-14(13)21-15(8-12(9-19)20-21)11-5-6-16-17(7-11)23-10-22-16/h1-8H,10H2
InChIKeyBGAPLIHRJBXWSS-UHFFFAOYSA-N
XLogP3.79
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-5-(4-ethoxyphenyl)pyrazole-3-carbonitrile
CID 82220179
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile
CID 39434702
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile
CID 94962081
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile
CID 141141743
3-(1,3-benzodioxol-5-yl)-8-chloroimidazo[1,2-a]pyridine
CID 103095105
4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile
CID 45272029
1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile
CID 94962068
4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile
CID 142669585
5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile
CID 82220158
2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662519
5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide
CID 142987607
2-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
CID 903866

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile (CID 82220217) is 5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile is N#Cc1cc(-c2ccc3c(c2)OCO3)n(-c2ccccc2Cl)n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile?
The InChIKey is BGAPLIHRJBXWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O2/c18-13-3-1-2-4-14(13)21-15(8-12(9-19)20-21)11-5-6-16-17(7-11)23-10-22-16/h1-8H,10H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile?
5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile has a molecular weight of 323.74 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 82220217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).