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

C16H17N5O2 — CID 97405309

IUPAC[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1Cc2c(Cn3ccnc3)nn(C)c2C1
InChIInChI=1S/C16H17N5O2/c1-11-3-6-23-15(11)16(22)21-7-12-13(8-20-5-4-17-10-20)18-19(2)14(12)9-21/h3-6,10H,7-9H2,1-2H3
InChIKeyRULRHHJTACNCKH-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.72
Rot. Bonds3

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

[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 97405309) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methylfuran-2-yl)methanone
PubChem CID97405309
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1Cc2c(Cn3ccnc3)nn(C)c2C1
InChIInChI=1S/C16H17N5O2/c1-11-3-6-23-15(11)16(22)21-7-12-13(8-20-5-4-17-10-20)18-19(2)14(12)9-21/h3-6,10H,7-9H2,1-2H3
InChIKeyRULRHHJTACNCKH-UHFFFAOYSA-N
XLogP1.72
TPSA69.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methylfuran-2-yl)methanone (CID 97405309) is [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=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]-(3-methylfuran-2-yl)methanone?
The InChIKey is RULRHHJTACNCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-11-3-6-23-15(11)16(22)21-7-12-13(8-20-5-4-17-10-20)18-19(2)14(12)9-21/h3-6,10H,7-9H2,1-2H3.
What are the key properties of [3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methylfuran-2-yl)methanone?
[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 311.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 97405309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).