1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one

C19H22N4O2 — CID 136567087

IUPAC1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
SMILESCc1cc(C)n(-c2ccc(C(=O)N3CCC(=O)N4CCCC43)cc2)n1
InChIInChI=1S/C19H22N4O2/c1-13-12-14(2)23(20-13)16-7-5-15(6-8-16)19(25)22-11-9-18(24)21-10-3-4-17(21)22/h5-8,12,17H,3-4,9-11H2,1-2H3
InChIKeyUGAFYFLBCHUPSJ-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.28
Rot. Bonds2

About 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one

1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one (PubChem CID 136567087) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
PubChem CID136567087
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
SMILESCc1cc(C)n(-c2ccc(C(=O)N3CCC(=O)N4CCCC43)cc2)n1
InChIInChI=1S/C19H22N4O2/c1-13-12-14(2)23(20-13)16-7-5-15(6-8-16)19(25)22-11-9-18(24)21-10-3-4-17(21)22/h5-8,12,17H,3-4,9-11H2,1-2H3
InChIKeyUGAFYFLBCHUPSJ-UHFFFAOYSA-N
XLogP2.28
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 119634488
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95308670
(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 119376722
(8aS)-1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
CID 164634522
1-[2-fluoro-4-(5-methyltetrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
CID 136567057
1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
CID 136567071
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158560
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 120814562
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731736
prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50887443
N-(1-cyclopropylpiperidin-4-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 86921667
(2R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 119913895

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one?
The IUPAC name of 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one (CID 136567087) is 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one?
The canonical SMILES for 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one is Cc1cc(C)n(-c2ccc(C(=O)N3CCC(=O)N4CCCC43)cc2)n1.
What is the InChIKey of 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one?
The InChIKey is UGAFYFLBCHUPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-13-12-14(2)23(20-13)16-7-5-15(6-8-16)19(25)22-11-9-18(24)21-10-3-4-17(21)22/h5-8,12,17H,3-4,9-11H2,1-2H3.
What are the key properties of 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one?
1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one has a molecular weight of 338.41 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 136567087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).