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

C17H16FN5O — CID 155901501

IUPAC(4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESCn1nc(Cn2ccnc2)c2c1CN(C(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C17H16FN5O/c1-21-16-10-23(17(24)12-2-4-13(18)5-3-12)8-14(16)15(20-21)9-22-7-6-19-11-22/h2-7,11H,8-10H2,1H3
InChIKeyWZFIITUCAZDRLX-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.96
Rot. Bonds3

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

(4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (PubChem CID 155901501) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
PubChem CID155901501
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name(4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESCn1nc(Cn2ccnc2)c2c1CN(C(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C17H16FN5O/c1-21-16-10-23(17(24)12-2-4-13(18)5-3-12)8-14(16)15(20-21)9-22-7-6-19-11-22/h2-7,11H,8-10H2,1H3
InChIKeyWZFIITUCAZDRLX-UHFFFAOYSA-N
XLogP1.96
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (CID 155901501) is (4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is Cn1nc(Cn2ccnc2)c2c1CN(C(=O)c1ccc(F)cc1)C2.
What is the InChIKey of (4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The InChIKey is WZFIITUCAZDRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-21-16-10-23(17(24)12-2-4-13(18)5-3-12)8-14(16)15(20-21)9-22-7-6-19-11-22/h2-7,11H,8-10H2,1H3.
What are the key properties of (4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
(4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone has a molecular weight of 325.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 155901501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).