methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate

C13H15N3O3 — CID 96558332

IUPACmethyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C[C@H](c1cccnc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C13H15N3O3/c1-8-12(13(18)16-15-8)10(6-11(17)19-2)9-4-3-5-14-7-9/h3-5,7,10H,6H2,1-2H3,(H2,15,16,18)/t10-/m1/s1
InChIKeyHNJUPUPXGZCRQA-SNVBAGLBSA-N
MW261.28 g/mol
LogP1.10
Rot. Bonds4

About methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate

methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate (PubChem CID 96558332) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
PubChem CID96558332
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C[C@H](c1cccnc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C13H15N3O3/c1-8-12(13(18)16-15-8)10(6-11(17)19-2)9-4-3-5-14-7-9/h3-5,7,10H,6H2,1-2H3,(H2,15,16,18)/t10-/m1/s1
InChIKeyHNJUPUPXGZCRQA-SNVBAGLBSA-N
XLogP1.10
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
CID 97425255
methyl 3-(3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 71704699
methyl (3S)-3-(3-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557762
methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96558771
4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid
CID 71702707
methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate
CID 97264388
methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 96557677
methyl (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557163
methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 97264844
2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate
CID 158321669
methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 97265716
ethyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-pyridin-3-ylpropanoate
CID 95859611

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate (CID 96558332) is methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate is COC(=O)C[C@H](c1cccnc1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate?
The InChIKey is HNJUPUPXGZCRQA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-12(13(18)16-15-8)10(6-11(17)19-2)9-4-3-5-14-7-9/h3-5,7,10H,6H2,1-2H3,(H2,15,16,18)/t10-/m1/s1.
What are the key properties of methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate?
methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate has a molecular weight of 261.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 96558332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).