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

C20H16N2O2S — CID 45356704

IUPAC3-(1,3-benzodioxol-5-yl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESc1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H16N2O2S/c1-2-5-15(6-3-1)22-17(12-16(21-22)20-7-4-10-25-20)14-8-9-18-19(11-14)24-13-23-18/h1-11,17H,12-13H2
InChIKeyXAJBJNBVEYEAKF-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.83
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 45356704) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID45356704
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESc1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H16N2O2S/c1-2-5-15(6-3-1)22-17(12-16(21-22)20-7-4-10-25-20)14-8-9-18-19(11-14)24-13-23-18/h1-11,17H,12-13H2
InChIKeyXAJBJNBVEYEAKF-UHFFFAOYSA-N
XLogP4.83
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1H-Pyrazole, 4,5-dihydro-3-(4-methoxyphenyl)-1-phenyl-5-(2-thienyl)-
CID 2818668
5-(1,3-Benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46888090
5-(3,4-Dimethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46888131
3-(1,3-Benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 118706109
4-[3-(3,4-Dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 168289679
1-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 4097071
5-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 2854247
3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 2953172
1H-Pyrazole, 4,5-dihydro-5-(4-methoxyphenyl)-1-phenyl-3-(thienyl)-
CID 3122786
4-[5-Thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 127038271
5-(1,3-Benzodioxol-5-YL)-1-(4-chloro-PH)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 45356705
4-[3-(1,3-Benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile
CID 171343001

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole (CID 45356704) is 3-(1,3-benzodioxol-5-yl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole is c1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is XAJBJNBVEYEAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-2-5-15(6-3-1)22-17(12-16(21-22)20-7-4-10-25-20)14-8-9-18-19(11-14)24-13-23-18/h1-11,17H,12-13H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole?
3-(1,3-benzodioxol-5-yl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 348.43 g/mol, XLogP of 4.83, 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-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 45356704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).