N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C19H14ClN3O3S — CID 5012610

IUPACN-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14ClN3O3S/c20-12-2-1-3-13(7-12)23-18(14-8-27-9-15(14)22-23)21-19(24)11-4-5-16-17(6-11)26-10-25-16/h1-7H,8-10H2,(H,21,24)
InChIKeyNQOUGPSAYSTVEA-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.25
Rot. Bonds3

About N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 5012610) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID5012610
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC NameN-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14ClN3O3S/c20-12-2-1-3-13(7-12)23-18(14-8-27-9-15(14)22-23)21-19(24)11-4-5-16-17(6-11)26-10-25-16/h1-7H,8-10H2,(H,21,24)
InChIKeyNQOUGPSAYSTVEA-UHFFFAOYSA-N
XLogP4.25
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 5012610) is N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NQOUGPSAYSTVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c20-12-2-1-3-13(7-12)23-18(14-8-27-9-15(14)22-23)21-19(24)11-4-5-16-17(6-11)26-10-25-16/h1-7H,8-10H2,(H,21,24).
What are the key properties of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 399.86 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5012610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).