[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone

C28H28N4O2 — CID 90502049

IUPAC[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone
SMILESCc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)C1(c3ccccc3)CCOCC1)C2
InChIInChI=1S/C28H28N4O2/c1-21-9-5-6-12-25(21)32-26(30-15-7-8-16-30)23-19-31(20-24(23)29-32)27(33)28(13-17-34-18-14-28)22-10-3-2-4-11-22/h2-12,15-16H,13-14,17-20H2,1H3
InChIKeyCMJZMPVWLLQAQV-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.56
Rot. Bonds4

About [2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone

[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone (PubChem CID 90502049) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone
PubChem CID90502049
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone
SMILESCc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)C1(c3ccccc3)CCOCC1)C2
InChIInChI=1S/C28H28N4O2/c1-21-9-5-6-12-25(21)32-26(30-15-7-8-16-30)23-19-31(20-24(23)29-32)27(33)28(13-17-34-18-14-28)22-10-3-2-4-11-22/h2-12,15-16H,13-14,17-20H2,1H3
InChIKeyCMJZMPVWLLQAQV-UHFFFAOYSA-N
XLogP4.56
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone?
The IUPAC name of [2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone (CID 90502049) is [2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for [2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for [2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone is Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)C1(c3ccccc3)CCOCC1)C2.
What is the InChIKey of [2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone?
The InChIKey is CMJZMPVWLLQAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-21-9-5-6-12-25(21)32-26(30-15-7-8-16-30)23-19-31(20-24(23)29-32)27(33)28(13-17-34-18-14-28)22-10-3-2-4-11-22/h2-12,15-16H,13-14,17-20H2,1H3.
What are the key properties of [2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone?
[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone has a molecular weight of 452.56 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 90502049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).