[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone

C18H19N5O — CID 97405311

IUPAC[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1Cc2c(Cn3ccnc3)nn(C)c2C1
InChIInChI=1S/C18H19N5O/c1-13-5-3-4-6-14(13)18(24)23-9-15-16(10-22-8-7-19-12-22)20-21(2)17(15)11-23/h3-8,12H,9-11H2,1-2H3
InChIKeyKZHTXRPQMGBLMQ-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.13
Rot. Bonds3

About [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone

[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone (PubChem CID 97405311) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone
PubChem CID97405311
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1Cc2c(Cn3ccnc3)nn(C)c2C1
InChIInChI=1S/C18H19N5O/c1-13-5-3-4-6-14(13)18(24)23-9-15-16(10-22-8-7-19-12-22)20-21(2)17(15)11-23/h3-8,12H,9-11H2,1-2H3
InChIKeyKZHTXRPQMGBLMQ-UHFFFAOYSA-N
XLogP2.13
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone?
The IUPAC name of [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone (CID 97405311) is [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1Cc2c(Cn3ccnc3)nn(C)c2C1.
What is the InChIKey of [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone?
The InChIKey is KZHTXRPQMGBLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-13-5-3-4-6-14(13)18(24)23-9-15-16(10-22-8-7-19-12-22)20-21(2)17(15)11-23/h3-8,12H,9-11H2,1-2H3.
What are the key properties of [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone?
[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone has a molecular weight of 321.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 97405311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).