ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate

C15H18N2O3S — CID 116632493

IUPACethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CS(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18N2O3S/c1-4-20-15(18)13-9-16-17(3)14(13)10-21(19)12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3
InChIKeyFYEMUTQZOGLONB-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.21
Rot. Bonds5

About ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate (PubChem CID 116632493) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate
PubChem CID116632493
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CS(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18N2O3S/c1-4-20-15(18)13-9-16-17(3)14(13)10-21(19)12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3
InChIKeyFYEMUTQZOGLONB-UHFFFAOYSA-N
XLogP2.21
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate
CID 116632491
ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate
CID 107753290
ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
CID 116630695
ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066
ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 116629673
ethyl 1-methyl-5-(pyridin-3-yloxymethyl)pyrazole-4-carboxylate
CID 116629743
ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630100
ethyl 1-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]pyrazole-4-carboxylate
CID 116631787
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630147
ethyl 5-[[cyclopropyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631754
ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630673

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate (CID 116632493) is ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CS(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate?
The InChIKey is FYEMUTQZOGLONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-4-20-15(18)13-9-16-17(3)14(13)10-21(19)12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 116632493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).