2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C19H22N4O3 — CID 167949331

IUPAC2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOCc1c(C(=O)N2CC(=O)N3CCCC3C2)cnn1-c1ccccc1
InChIInChI=1S/C19H22N4O3/c1-26-13-17-16(10-20-23(17)14-6-3-2-4-7-14)19(25)21-11-15-8-5-9-22(15)18(24)12-21/h2-4,6-7,10,15H,5,8-9,11-13H2,1H3
InChIKeyHVJJRLZPDDVMMQ-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.47
Rot. Bonds4

About 2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 167949331) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID167949331
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOCc1c(C(=O)N2CC(=O)N3CCCC3C2)cnn1-c1ccccc1
InChIInChI=1S/C19H22N4O3/c1-26-13-17-16(10-20-23(17)14-6-3-2-4-7-14)19(25)21-11-15-8-5-9-22(15)18(24)12-21/h2-4,6-7,10,15H,5,8-9,11-13H2,1H3
InChIKeyHVJJRLZPDDVMMQ-UHFFFAOYSA-N
XLogP1.47
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-[5-(methoxymethyl)-1-phenylpyrazol-4-yl]methanone
CID 164638852
(3-methoxypyrrolidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 108730568
2-(4-pyrrolidin-1-ylbenzoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 167746558
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
CID 51935043
4-cyclopentyl-2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121114820
(5-cyclopropyl-1-phenylpyrazol-4-yl)-piperidin-1-ylmethanone
CID 39992588
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 119412099
(5-methyl-1-phenylpyrazol-4-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257217
2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540357
[6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 128978788
5-(methoxymethyl)-1-(3-methylsulfanylphenyl)pyrazole-4-carboxylic acid
CID 82361584
[4-(5-ethyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 38358170

Frequently Asked Questions

What is the IUPAC name of 2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of 2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 167949331) is 2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for 2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for 2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is COCc1c(C(=O)N2CC(=O)N3CCCC3C2)cnn1-c1ccccc1.
What is the InChIKey of 2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is HVJJRLZPDDVMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-13-17-16(10-20-23(17)14-6-3-2-4-7-14)19(25)21-11-15-8-5-9-22(15)18(24)12-21/h2-4,6-7,10,15H,5,8-9,11-13H2,1H3.
What are the key properties of 2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 354.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methoxymethyl)-1-phenylpyrazole-4-carbonyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 167949331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).