4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one

C19H19N3OS — CID 15990957

IUPAC4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)(C)c1ccc(C2NC(=O)c3n[nH]c(-c4cccs4)c32)cc1
InChIInChI=1S/C19H19N3OS/c1-19(2,3)12-8-6-11(7-9-12)15-14-16(13-5-4-10-24-13)21-22-17(14)18(23)20-15/h4-10,15H,1-3H3,(H,20,23)(H,21,22)
InChIKeyCEIZFTXJIDTWRF-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.27
Rot. Bonds2

About 4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one

4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 15990957) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID15990957
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)(C)c1ccc(C2NC(=O)c3n[nH]c(-c4cccs4)c32)cc1
InChIInChI=1S/C19H19N3OS/c1-19(2,3)12-8-6-11(7-9-12)15-14-16(13-5-4-10-24-13)21-22-17(14)18(23)20-15/h4-10,15H,1-3H3,(H,20,23)(H,21,22)
InChIKeyCEIZFTXJIDTWRF-UHFFFAOYSA-N
XLogP4.27
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one (CID 15990957) is 4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one is CC(C)(C)c1ccc(C2NC(=O)c3n[nH]c(-c4cccs4)c32)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is CEIZFTXJIDTWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-19(2,3)12-8-6-11(7-9-12)15-14-16(13-5-4-10-24-13)21-22-17(14)18(23)20-15/h4-10,15H,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one?
4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 337.45 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 15990957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).