4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile

C21H15N3O2S — CID 171343001

IUPAC4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile
SMILESN#Cc1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H15N3O2S/c22-12-14-3-6-16(7-4-14)24-18(11-17(23-24)21-2-1-9-27-21)15-5-8-19-20(10-15)26-13-25-19/h1-10,18H,11,13H2
InChIKeyMYLJZGJCRCTTPU-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.70
Rot. Bonds3

About 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile

4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile (PubChem CID 171343001) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile
PubChem CID171343001
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Name4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile
SMILESN#Cc1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H15N3O2S/c22-12-14-3-6-16(7-4-14)24-18(11-17(23-24)21-2-1-9-27-21)15-5-8-19-20(10-15)26-13-25-19/h1-10,18H,11,13H2
InChIKeyMYLJZGJCRCTTPU-UHFFFAOYSA-N
XLogP4.70
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile (CID 171343001) is 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile is N#Cc1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile?
The InChIKey is MYLJZGJCRCTTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S/c22-12-14-3-6-16(7-4-14)24-18(11-17(23-24)21-2-1-9-27-21)15-5-8-19-20(10-15)26-13-25-19/h1-10,18H,11,13H2.
What are the key properties of 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile?
4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile has a molecular weight of 373.44 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile is sourced from PubChem (CID 171343001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).