ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate

C18H18N2O3S — CID 3321499

IUPACethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2ccc(C)cc2)C1c1cccs1
InChIInChI=1S/C18H18N2O3S/c1-3-23-18(22)16-14(13-5-4-10-24-13)15(19-20-16)17(21)12-8-6-11(2)7-9-12/h4-10,14-15,19H,3H2,1-2H3
InChIKeyQMRGYTOAUKCCQJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.91
Rot. Bonds5

About ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate

ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 3321499) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID3321499
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2ccc(C)cc2)C1c1cccs1
InChIInChI=1S/C18H18N2O3S/c1-3-23-18(22)16-14(13-5-4-10-24-13)15(19-20-16)17(21)12-8-6-11(2)7-9-12/h4-10,14-15,19H,3H2,1-2H3
InChIKeyQMRGYTOAUKCCQJ-UHFFFAOYSA-N
XLogP2.91
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 3990352
ethyl (4R,5S)-5-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1312135
ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 4888030
ethyl (4R,5S)-5-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7316701
ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349455
ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 685550
ethyl 2-methyl-6-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 90656524
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155548366
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
CID 758713

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 3321499) is ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate is CCOC(=O)C1=NNC(C(=O)c2ccc(C)cc2)C1c1cccs1.
What is the InChIKey of ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is QMRGYTOAUKCCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-23-18(22)16-14(13-5-4-10-24-13)15(19-20-16)17(21)12-8-6-11(2)7-9-12/h4-10,14-15,19H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate?
ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 3321499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).