methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate

C17H19N3O4 — CID 136807889

IUPACmethyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOCc1nn2c(c1-c1ccccc1)NC(=O)[C@@H](CC(=O)OC)C2
InChIInChI=1S/C17H19N3O4/c1-23-10-13-15(11-6-4-3-5-7-11)16-18-17(22)12(8-14(21)24-2)9-20(16)19-13/h3-7,12H,8-10H2,1-2H3,(H,18,22)/t12-/m0/s1
InChIKeyKXGHHOWWEYQMQA-LBPRGKRZSA-N
MW329.36 g/mol
LogP1.83
Rot. Bonds5

About methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate

methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 136807889) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID136807889
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namemethyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOCc1nn2c(c1-c1ccccc1)NC(=O)[C@@H](CC(=O)OC)C2
InChIInChI=1S/C17H19N3O4/c1-23-10-13-15(11-6-4-3-5-7-11)16-18-17(22)12(8-14(21)24-2)9-20(16)19-13/h3-7,12H,8-10H2,1-2H3,(H,18,22)/t12-/m0/s1
InChIKeyKXGHHOWWEYQMQA-LBPRGKRZSA-N
XLogP1.83
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate with MolForge

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Related Compounds

Benzyl 4-[(2,5-dimethylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 2811731
methyl 4-(1,3-dimethyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate
CID 135636833
N-(3,4-difluorophenyl)-5-hydroxy-2-(methoxymethyl)-3-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135658690
5-hydroxy-2-(methoxymethyl)-3-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135658839
(7S)-2-ethyl-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 135968810
1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 137276140
3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 137276398
3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276402
1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137306260
N-[4-(acetylamino)phenyl]-5-hydroxy-2-(methoxymethyl)-3-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135658600
ethyl 1-benzyl-3-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 135650092
ethyl 1-benzyl-3-cyclopropyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 135650098

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 136807889) is methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate is COCc1nn2c(c1-c1ccccc1)NC(=O)[C@@H](CC(=O)OC)C2.
What is the InChIKey of methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is KXGHHOWWEYQMQA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-23-10-13-15(11-6-4-3-5-7-11)16-18-17(22)12(8-14(21)24-2)9-20(16)19-13/h3-7,12H,8-10H2,1-2H3,(H,18,22)/t12-/m0/s1.
What are the key properties of methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 329.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 136807889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).