[2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone

C30H24N4O2 — CID 90501874

IUPAC[2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone
SMILESCc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)c1ccccc1C(=O)c1ccccc1)C2
InChIInChI=1S/C30H24N4O2/c1-21-11-5-8-16-27(21)34-29(32-17-9-10-18-32)25-19-33(20-26(25)31-34)30(36)24-15-7-6-14-23(24)28(35)22-12-3-2-4-13-22/h2-18H,19-20H2,1H3
InChIKeyARNUJWNPBPVYHF-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.36
Rot. Bonds5

About [2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone

[2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone (PubChem CID 90501874) has the molecular formula C30H24N4O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone
PubChem CID90501874
Molecular FormulaC30H24N4O2
Molecular Weight472.55 g/mol
Exact Mass472.19
IUPAC Name[2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone
SMILESCc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)c1ccccc1C(=O)c1ccccc1)C2
InChIInChI=1S/C30H24N4O2/c1-21-11-5-8-16-27(21)34-29(32-17-9-10-18-32)25-19-33(20-26(25)31-34)30(36)24-15-7-6-14-23(24)28(35)22-12-3-2-4-13-22/h2-18H,19-20H2,1H3
InChIKeyARNUJWNPBPVYHF-UHFFFAOYSA-N
XLogP5.36
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone?
The IUPAC name of [2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone (CID 90501874) is [2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone?
The canonical SMILES for [2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone is Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)c1ccccc1C(=O)c1ccccc1)C2.
What is the InChIKey of [2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone?
The InChIKey is ARNUJWNPBPVYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2/c1-21-11-5-8-16-27(21)34-29(32-17-9-10-18-32)25-19-33(20-26(25)31-34)30(36)24-15-7-6-14-23(24)28(35)22-12-3-2-4-13-22/h2-18H,19-20H2,1H3.
What are the key properties of [2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone?
[2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone has a molecular weight of 472.55 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone is sourced from PubChem (CID 90501874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).