1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone

C27H28N4O — CID 90501360

IUPAC1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H28N4O/c1-27(2,3)31-25(29-16-10-11-17-29)22-18-30(19-23(22)28-31)26(32)24(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,24H,18-19H2,1-3H3
InChIKeyUIHZZDBJNXYKCH-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.10
Rot. Bonds4

About 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone

1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone (PubChem CID 90501360) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone
PubChem CID90501360
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone
SMILESCC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H28N4O/c1-27(2,3)31-25(29-16-10-11-17-29)22-18-30(19-23(22)28-31)26(32)24(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,24H,18-19H2,1-3H3
InChIKeyUIHZZDBJNXYKCH-UHFFFAOYSA-N
XLogP5.10
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(4-propan-2-yloxyphenyl)methanone
CID 90501289
1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-chloro-2,2-dimethylpropan-1-one
CID 90501276
4-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)benzonitrile
CID 90501403
(E)-1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 90501222
(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-(3,5-dimethoxyphenyl)methanone
CID 90501294
1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 90501234
[2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone
CID 90501874
1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-diphenylethanone
CID 7271303
1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,2-diphenylacetamide
CID 11877794
1-(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2,2-diphenylethanone
CID 69269436
(2-chlorophenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501729

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone?
The IUPAC name of 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone (CID 90501360) is 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone.
What is the SMILES notation for 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone?
The canonical SMILES for 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone is CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone?
The InChIKey is UIHZZDBJNXYKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-27(2,3)31-25(29-16-10-11-17-29)22-18-30(19-23(22)28-31)26(32)24(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,24H,18-19H2,1-3H3.
What are the key properties of 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone?
1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone has a molecular weight of 424.55 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2,2-diphenylethanone is sourced from PubChem (CID 90501360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).