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

C19H14FN3O4S — CID 2160232

IUPACN-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14FN3O4S/c20-12-2-4-13(5-3-12)23-18(14-8-28(25)9-15(14)22-23)21-19(24)11-1-6-16-17(7-11)27-10-26-16/h1-7H,8-10H2,(H,21,24)
InChIKeyABZTXSHCWDNBKR-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.75
Rot. Bonds3

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

N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2160232) has the molecular formula C19H14FN3O4S and a molecular weight of 399.40 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID2160232
Molecular FormulaC19H14FN3O4S
Molecular Weight399.40 g/mol
Exact Mass399.07
IUPAC NameN-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14FN3O4S/c20-12-2-4-13(5-3-12)23-18(14-8-28(25)9-15(14)22-23)21-19(24)11-1-6-16-17(7-11)27-10-26-16/h1-7H,8-10H2,(H,21,24)
InChIKeyABZTXSHCWDNBKR-UHFFFAOYSA-N
XLogP2.75
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 2160232) is N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ABZTXSHCWDNBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O4S/c20-12-2-4-13(5-3-12)23-18(14-8-28(25)9-15(14)22-23)21-19(24)11-1-6-16-17(7-11)27-10-26-16/h1-7H,8-10H2,(H,21,24).
What are the key properties of N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2160232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).