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

C21H22N4O3 — CID 10156505

IUPAC4-tert-butyl-N-[5-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)c2ccco2)C3)cc1
InChIInChI=1S/C21H22N4O3/c1-21(2,3)14-8-6-13(7-9-14)19(26)22-18-15-11-25(12-16(15)23-24-18)20(27)17-5-4-10-28-17/h4-10H,11-12H2,1-3H3,(H2,22,23,24,26)
InChIKeyYSYZWVWSPCLBNZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.71
Rot. Bonds3

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

4-tert-butyl-N-[5-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 10156505) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID10156505
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-tert-butyl-N-[5-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)c2ccco2)C3)cc1
InChIInChI=1S/C21H22N4O3/c1-21(2,3)14-8-6-13(7-9-14)19(26)22-18-15-11-25(12-16(15)23-24-18)20(27)17-5-4-10-28-17/h4-10H,11-12H2,1-3H3,(H2,22,23,24,26)
InChIKeyYSYZWVWSPCLBNZ-UHFFFAOYSA-N
XLogP3.71
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.71
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-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 10156505) is 4-tert-butyl-N-[5-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)c2ccco2)C3)cc1.
What is the InChIKey of 4-tert-butyl-N-[5-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is YSYZWVWSPCLBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-21(2,3)14-8-6-13(7-9-14)19(26)22-18-15-11-25(12-16(15)23-24-18)20(27)17-5-4-10-28-17/h4-10H,11-12H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 4-tert-butyl-N-[5-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
4-tert-butyl-N-[5-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 378.43 g/mol, XLogP of 3.71, 3 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-(furan-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 10156505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).