[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone

C24H19ClN2O4 — CID 118736842

IUPAC[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C24H19ClN2O4/c1-29-19-9-4-15(5-10-19)20-13-21(17-6-11-22-23(12-17)31-14-30-22)27(26-20)24(28)16-2-7-18(25)8-3-16/h2-12,21H,13-14H2,1H3
InChIKeyQHKKYVKQBPQAJZ-UHFFFAOYSA-N
MW434.88 g/mol
LogP5.07
Rot. Bonds4

About [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone

[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone (PubChem CID 118736842) has the molecular formula C24H19ClN2O4 and a molecular weight of 434.88 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone
PubChem CID118736842
Molecular FormulaC24H19ClN2O4
Molecular Weight434.88 g/mol
Exact Mass434.10
IUPAC Name[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C24H19ClN2O4/c1-29-19-9-4-15(5-10-19)20-13-21(17-6-11-22-23(12-17)31-14-30-22)27(26-20)24(28)16-2-7-18(25)8-3-16/h2-12,21H,13-14H2,1H3
InChIKeyQHKKYVKQBPQAJZ-UHFFFAOYSA-N
XLogP5.07
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.88
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 3755793
CID 3755793
CID 4246984
CID 4246984
CID 5201255
CID 5201255
CID 5156980
CID 5156980
CID 12020161
CID 12020161
CID 53298010
CID 53298010
CID 118736758
CID 118736758
CID 118736759
CID 118736759
CID 118736818
CID 118736818
CID 118736819
CID 118736819
CID 118736820
CID 118736820
CID 118736824
CID 118736824

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone (CID 118736842) is [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone is COc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)C(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone?
The InChIKey is QHKKYVKQBPQAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O4/c1-29-19-9-4-15(5-10-19)20-13-21(17-6-11-22-23(12-17)31-14-30-22)27(26-20)24(28)16-2-7-18(25)8-3-16/h2-12,21H,13-14H2,1H3.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone?
[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone has a molecular weight of 434.88 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 118736842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).