3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile

C21H26N4O2 — CID 123685044

IUPAC3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile
SMILESCCC(C)Cn1cc2c(n1)CN(C(=O)c1cc(C#N)ccc1OC(C)C)C2
InChIInChI=1S/C21H26N4O2/c1-5-15(4)10-25-12-17-11-24(13-19(17)23-25)21(26)18-8-16(9-22)6-7-20(18)27-14(2)3/h6-8,12,14-15H,5,10-11,13H2,1-4H3
InChIKeyYRMCIPXWICLLBC-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.74
Rot. Bonds6

About 3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile

3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile (PubChem CID 123685044) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile
PubChem CID123685044
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile
SMILESCCC(C)Cn1cc2c(n1)CN(C(=O)c1cc(C#N)ccc1OC(C)C)C2
InChIInChI=1S/C21H26N4O2/c1-5-15(4)10-25-12-17-11-24(13-19(17)23-25)21(26)18-8-16(9-22)6-7-20(18)27-14(2)3/h6-8,12,14-15H,5,10-11,13H2,1-4H3
InChIKeyYRMCIPXWICLLBC-UHFFFAOYSA-N
XLogP3.74
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-propan-2-yloxy-3-[2-(2-propan-2-yl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
CID 118479328
[2-(2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 118479433
3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123958042
3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479347
3-[2-(5-fluoro-6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479164
4-(cyclopropylmethoxy)-3-[2-(2-ethyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
CID 118479485
3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123793864
(5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479215
3-[1-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123394279
[2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone
CID 144952208
[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-propan-2-yloxy-5-propan-2-ylsulfonylphenyl)methanone
CID 118479313
[2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone;ethane
CID 144952207

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile?
The IUPAC name of 3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile (CID 123685044) is 3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile.
What is the SMILES notation for 3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile?
The canonical SMILES for 3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile is CCC(C)Cn1cc2c(n1)CN(C(=O)c1cc(C#N)ccc1OC(C)C)C2.
What is the InChIKey of 3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile?
The InChIKey is YRMCIPXWICLLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-5-15(4)10-25-12-17-11-24(13-19(17)23-25)21(26)18-8-16(9-22)6-7-20(18)27-14(2)3/h6-8,12,14-15H,5,10-11,13H2,1-4H3.
What are the key properties of 3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile?
3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile has a molecular weight of 366.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile is sourced from PubChem (CID 123685044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).