3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole

C17H12Cl2N2O2 — CID 1481709

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole
SMILESClc1ccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIInChI=1S/C17H12Cl2N2O2/c18-13-3-1-11(7-14(13)19)9-21-6-5-15(20-21)12-2-4-16-17(8-12)23-10-22-16/h1-8H,9-10H2
InChIKeyUIVOXDBIIMJWAW-UHFFFAOYSA-N
MW347.20 g/mol
LogP4.63
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole

3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole (PubChem CID 1481709) has the molecular formula C17H12Cl2N2O2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole
PubChem CID1481709
Molecular FormulaC17H12Cl2N2O2
Molecular Weight347.20 g/mol
Exact Mass346.03
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole
SMILESClc1ccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIInChI=1S/C17H12Cl2N2O2/c18-13-3-1-11(7-14(13)19)9-21-6-5-15(20-21)12-2-4-16-17(8-12)23-10-22-16/h1-8H,9-10H2
InChIKeyUIVOXDBIIMJWAW-UHFFFAOYSA-N
XLogP4.63
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-benzodioxol-5-yl)-2-[(3,4-dichlorophenyl)methyl]tetrazole
CID 2901493
3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19513484
3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[(3,4-dichlorophenyl)methyl]pyrazole
CID 5112496
2-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
CID 903866
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513387
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine
CID 70775023
2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one
CID 166189622
2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one
CID 59849703
4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile
CID 142669585
2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-b]pyridazine
CID 15749997
[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methanamine
CID 83918221

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole (CID 1481709) is 3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole is Clc1ccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)cc1Cl.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole?
The InChIKey is UIVOXDBIIMJWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2/c18-13-3-1-11(7-14(13)19)9-21-6-5-15(20-21)12-2-4-16-17(8-12)23-10-22-16/h1-8H,9-10H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole?
3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole has a molecular weight of 347.20 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole is sourced from PubChem (CID 1481709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).