3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole

C20H15ClN2O2S — CID 139218052

IUPAC3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESClc1cccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H15ClN2O2S/c21-14-3-1-4-15(10-14)23-17(11-16(22-23)20-5-2-8-26-20)13-6-7-18-19(9-13)25-12-24-18/h1-10,17H,11-12H2
InChIKeyMDYAGVRLPGKNPE-UHFFFAOYSA-N
MW382.87 g/mol
LogP5.49
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole

3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 139218052) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID139218052
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESClc1cccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H15ClN2O2S/c21-14-3-1-4-15(10-14)23-17(11-16(22-23)20-5-2-8-26-20)13-6-7-18-19(9-13)25-12-24-18/h1-10,17H,11-12H2
InChIKeyMDYAGVRLPGKNPE-UHFFFAOYSA-N
XLogP5.49
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (CID 139218052) is 3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is Clc1cccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is MDYAGVRLPGKNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c21-14-3-1-4-15(10-14)23-17(11-16(22-23)20-5-2-8-26-20)13-6-7-18-19(9-13)25-12-24-18/h1-10,17H,11-12H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
3-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 382.87 g/mol, XLogP of 5.49, 3 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)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 139218052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).