ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate

C9H14N2O3 — CID 98060061

IUPACethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C(=O)NN=C1C
InChIInChI=1S/C9H14N2O3/c1-3-14-8(12)5-4-7-6(2)10-11-9(7)13/h7H,3-5H2,1-2H3,(H,11,13)/t7-/m0/s1
InChIKeyPGQHPPIRNSCMLQ-ZETCQYMHSA-N
MW198.22 g/mol
LogP0.45
Rot. Bonds4

About ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate

ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate (PubChem CID 98060061) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate
PubChem CID98060061
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C(=O)NN=C1C
InChIInChI=1S/C9H14N2O3/c1-3-14-8(12)5-4-7-6(2)10-11-9(7)13/h7H,3-5H2,1-2H3,(H,11,13)/t7-/m0/s1
InChIKeyPGQHPPIRNSCMLQ-ZETCQYMHSA-N
XLogP0.45
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]-1,4-dihydropyrazol-5-one
CID 98120874
2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid
CID 1403030
2-methyl-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanehydrazide
CID 3797573
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 136780667
ethyl 3-[(2R)-5-oxooxolan-2-yl]propanoate
CID 13482645
ethyl 3-[1-[4-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]butyl]-2,5-dioxoimidazolidin-4-yl]propanoate
CID 11712165
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide
CID 2868442
ethyl 3-[1-[12-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]dodecyl]-2,5-dioxoimidazolidin-4-yl]propanoate
CID 11642629
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]propanamide
CID 6048866
N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 129437702
ethyl 3-piperidin-4-ylpropanoate;hydrochloride
CID 23062703
1-[2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690160

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate (CID 98060061) is ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate is CCOC(=O)CC[C@@H]1C(=O)NN=C1C.
What is the InChIKey of ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate?
The InChIKey is PGQHPPIRNSCMLQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-14-8(12)5-4-7-6(2)10-11-9(7)13/h7H,3-5H2,1-2H3,(H,11,13)/t7-/m0/s1.
What are the key properties of ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate?
ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate has a molecular weight of 198.22 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate is sourced from PubChem (CID 98060061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).