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

C21H21ClN4O — CID 164626623

IUPACN-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O/c1-21(2)18-17(13-26(21)12-14-7-6-10-16(22)11-14)19(25-24-18)23-20(27)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H2,23,24,25,27)
InChIKeyKONMTNBZGWDKRW-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.57
Rot. Bonds4

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

N-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 164626623) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID164626623
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O/c1-21(2)18-17(13-26(21)12-14-7-6-10-16(22)11-14)19(25-24-18)23-20(27)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H2,23,24,25,27)
InChIKeyKONMTNBZGWDKRW-UHFFFAOYSA-N
XLogP4.57
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 164626623) is N-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide is CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc(Cl)c1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is KONMTNBZGWDKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-21(2)18-17(13-26(21)12-14-7-6-10-16(22)11-14)19(25-24-18)23-20(27)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H2,23,24,25,27).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
N-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 380.88 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 164626623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).