1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone

C27H28N4O2 — CID 90501986

IUPAC1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)COc1ccc(C(C)C)cc1)C2
InChIInChI=1S/C27H28N4O2/c1-19(2)21-10-12-22(13-11-21)33-18-26(32)30-16-23-24(17-30)28-31(25-9-5-4-8-20(25)3)27(23)29-14-6-7-15-29/h4-15,19H,16-18H2,1-3H3
InChIKeyBLUIKLZTJOPALU-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.02
Rot. Bonds6

About 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone

1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone (PubChem CID 90501986) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone
PubChem CID90501986
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)COc1ccc(C(C)C)cc1)C2
InChIInChI=1S/C27H28N4O2/c1-19(2)21-10-12-22(13-11-21)33-18-26(32)30-16-23-24(17-30)28-31(25-9-5-4-8-20(25)3)27(23)29-14-6-7-15-29/h4-15,19H,16-18H2,1-3H3
InChIKeyBLUIKLZTJOPALU-UHFFFAOYSA-N
XLogP5.02
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylphenoxy)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501984
4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
CID 90501914
1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone
CID 90502390
3-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-1H-pyridazin-6-one
CID 56724298
(4-fluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501940
1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(4-fluorophenoxy)ethanone
CID 90501349
(2,6-difluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501948
[2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone
CID 90501874
N-[4-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]acetamide
CID 90501873
(E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
CID 90501861
[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone
CID 90502049
4-[2-(4-propan-2-ylphenoxy)acetyl]piperazine-2,6-dione
CID 66082939

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone (CID 90501986) is 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone is Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)COc1ccc(C(C)C)cc1)C2.
What is the InChIKey of 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The InChIKey is BLUIKLZTJOPALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-19(2)21-10-12-22(13-11-21)33-18-26(32)30-16-23-24(17-30)28-31(25-9-5-4-8-20(25)3)27(23)29-14-6-7-15-29/h4-15,19H,16-18H2,1-3H3.
What are the key properties of 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone?
1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone has a molecular weight of 440.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 90501986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).