4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

C22H24N4O2S — CID 10112131

IUPAC4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)Cc2cccs2)C3)cc1
InChIInChI=1S/C22H24N4O2S/c1-22(2,3)15-8-6-14(7-9-15)21(28)23-20-17-12-26(13-18(17)24-25-20)19(27)11-16-5-4-10-29-16/h4-10H,11-13H2,1-3H3,(H2,23,24,25,28)
InChIKeyBRAPWNJIQFCXTK-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.11
Rot. Bonds4

About 4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 10112131) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID10112131
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)Cc2cccs2)C3)cc1
InChIInChI=1S/C22H24N4O2S/c1-22(2,3)15-8-6-14(7-9-15)21(28)23-20-17-12-26(13-18(17)24-25-20)19(27)11-16-5-4-10-29-16/h4-10H,11-13H2,1-3H3,(H2,23,24,25,28)
InChIKeyBRAPWNJIQFCXTK-UHFFFAOYSA-N
XLogP4.11
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 10112131) is 4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)Cc2cccs2)C3)cc1.
What is the InChIKey of 4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is BRAPWNJIQFCXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-22(2,3)15-8-6-14(7-9-15)21(28)23-20-17-12-26(13-18(17)24-25-20)19(27)11-16-5-4-10-29-16/h4-10H,11-13H2,1-3H3,(H2,23,24,25,28).
What are the key properties of 4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 408.53 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 10112131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).