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

C22H21N5O — CID 164616696

IUPACN-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc(C#N)c1
InChIInChI=1S/C22H21N5O/c1-22(2)19-18(14-27(22)13-16-8-6-7-15(11-16)12-23)20(26-25-19)24-21(28)17-9-4-3-5-10-17/h3-11H,13-14H2,1-2H3,(H2,24,25,26,28)
InChIKeyVHNFKNSUZFGTIF-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.78
Rot. Bonds4

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

N-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 164616696) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID164616696
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC NameN-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc(C#N)c1
InChIInChI=1S/C22H21N5O/c1-22(2)19-18(14-27(22)13-16-8-6-7-15(11-16)12-23)20(26-25-19)24-21(28)17-9-4-3-5-10-17/h3-11H,13-14H2,1-2H3,(H2,24,25,26,28)
InChIKeyVHNFKNSUZFGTIF-UHFFFAOYSA-N
XLogP3.78
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 126835804
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N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide
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N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 59508127
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1-benzyl-N-(3-cyanophenyl)pyrazole-4-carboxamide
CID 26245593
4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane
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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of N-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 164616696) is N-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for N-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for N-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide is CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc(C#N)c1.
What is the InChIKey of N-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is VHNFKNSUZFGTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-22(2)19-18(14-27(22)13-16-8-6-7-15(11-16)12-23)20(26-25-19)24-21(28)17-9-4-3-5-10-17/h3-11H,13-14H2,1-2H3,(H2,24,25,26,28).
What are the key properties of N-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
N-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 371.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-cyanophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 164616696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).