5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide

C17H14BrN3O3S — CID 5177819

IUPAC5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)cc1
InChIInChI=1S/C17H14BrN3O3S/c1-23-11-4-2-10(3-5-11)21-16(12-8-25-9-13(12)20-21)19-17(22)14-6-7-15(18)24-14/h2-7H,8-9H2,1H3,(H,19,22)
InChIKeyNHTNZKBIOZDLKH-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.24
Rot. Bonds4

About 5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide

5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide (PubChem CID 5177819) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is 5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
PubChem CID5177819
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC Name5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)cc1
InChIInChI=1S/C17H14BrN3O3S/c1-23-11-4-2-10(3-5-11)21-16(12-8-25-9-13(12)20-21)19-17(22)14-6-7-15(18)24-14/h2-7H,8-9H2,1H3,(H,19,22)
InChIKeyNHTNZKBIOZDLKH-UHFFFAOYSA-N
XLogP4.24
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide (CID 5177819) is 5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide is COc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)cc1.
What is the InChIKey of 5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The InChIKey is NHTNZKBIOZDLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c1-23-11-4-2-10(3-5-11)21-16(12-8-25-9-13(12)20-21)19-17(22)14-6-7-15(18)24-14/h2-7H,8-9H2,1H3,(H,19,22).
What are the key properties of 5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide has a molecular weight of 420.29 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 5177819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).