ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate

C16H20N2O3 — CID 61381066

IUPACethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCC1C(=O)N(c2cccc(C)c2)N=C1C
InChIInChI=1S/C16H20N2O3/c1-4-21-15(19)9-8-14-12(3)17-18(16(14)20)13-7-5-6-11(2)10-13/h5-7,10,14H,4,8-9H2,1-3H3
InChIKeyBUBCPKRBACHDMP-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.68
Rot. Bonds5

About ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate

ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate (PubChem CID 61381066) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate
PubChem CID61381066
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCC1C(=O)N(c2cccc(C)c2)N=C1C
InChIInChI=1S/C16H20N2O3/c1-4-21-15(19)9-8-14-12(3)17-18(16(14)20)13-7-5-6-11(2)10-13/h5-7,10,14H,4,8-9H2,1-3H3
InChIKeyBUBCPKRBACHDMP-UHFFFAOYSA-N
XLogP2.68
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate
CID 103293771
methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381079
methyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381037
4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one
CID 79219342
ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
CID 11800219
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
ethyl 1-[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]piperidine-4-carboxylate
CID 36710484
ethyl 2-[2-ethoxy-4-[(Z)-[3-methyl-1-(3-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetate
CID 1221096
3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid
CID 164991415
ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate
CID 98060061
2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one
CID 60996104
4-(3-aminopropyl)-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 63972233

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate (CID 61381066) is ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate is CCOC(=O)CCC1C(=O)N(c2cccc(C)c2)N=C1C.
What is the InChIKey of ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate?
The InChIKey is BUBCPKRBACHDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-21-15(19)9-8-14-12(3)17-18(16(14)20)13-7-5-6-11(2)10-13/h5-7,10,14H,4,8-9H2,1-3H3.
What are the key properties of ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate?
ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate has a molecular weight of 288.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate is sourced from PubChem (CID 61381066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).