N-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide

C21H20F2N4O — CID 164610132

IUPACN-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H20F2N4O/c1-21(2)18-17(12-27(21)11-13-8-15(22)10-16(23)9-13)19(26-25-18)24-20(28)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H2,24,25,26,28)
InChIKeyQJIOPQZNALFNCJ-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.19
Rot. Bonds4

About N-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide

N-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 164610132) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID164610132
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H20F2N4O/c1-21(2)18-17(12-27(21)11-13-8-15(22)10-16(23)9-13)19(26-25-18)24-20(28)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H2,24,25,26,28)
InChIKeyQJIOPQZNALFNCJ-UHFFFAOYSA-N
XLogP4.19
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 164610132) is N-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide is CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cc(F)cc(F)c1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is QJIOPQZNALFNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c1-21(2)18-17(12-27(21)11-13-8-15(22)10-16(23)9-13)19(26-25-18)24-20(28)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H2,24,25,26,28).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 382.41 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 164610132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).