2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid

C22H22N2O4S — CID 46701798

IUPAC2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid
SMILESCn1nc(-c2ccccc2)cc1COC(=O)c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H22N2O4S/c1-22(2,21(26)27)29-18-11-9-16(10-12-18)20(25)28-14-17-13-19(23-24(17)3)15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,26,27)
InChIKeyUIOCMGWBFMWDST-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.40
Rot. Bonds7

About 2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid

2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid (PubChem CID 46701798) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid
PubChem CID46701798
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid
SMILESCn1nc(-c2ccccc2)cc1COC(=O)c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H22N2O4S/c1-22(2,21(26)27)29-18-11-9-16(10-12-18)20(25)28-14-17-13-19(23-24(17)3)15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,26,27)
InChIKeyUIOCMGWBFMWDST-UHFFFAOYSA-N
XLogP4.40
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid 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

2-methyl-2-[4-[[3-(4-propan-2-ylphenyl)triazol-4-yl]methoxycarbonyl]phenyl]sulfanylpropanoic acid
CID 46701405
ethane;(1-methyl-3-phenylpyrazol-5-yl)methanol
CID 168921661
[1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate
CID 67547108
2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 46701538
(3-phenyl-1,2-oxazol-5-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30036377
1-[4-(5-ethyl-1-methylpyrazol-3-yl)phenyl]-2,2,2-trifluoroethanone
CID 70791404
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
CID 2119337
[(3-phenyl-1,2-oxazol-5-yl)amino]methyl 4-carbonochloridoylbenzoate
CID 87620603
(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate
CID 132942247
N-methyl-2-(1-methyl-3-phenylpyrazol-5-yl)oxy-N-phenylacetamide
CID 3557019
ethyl 2-phenylpyrazolo[1,5-a]pyridine-5-carboxylate
CID 46223052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid (CID 46701798) is 2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid is Cn1nc(-c2ccccc2)cc1COC(=O)c1ccc(SC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid?
The InChIKey is UIOCMGWBFMWDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-22(2,21(26)27)29-18-11-9-16(10-12-18)20(25)28-14-17-13-19(23-24(17)3)15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,26,27).
What are the key properties of 2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid has a molecular weight of 410.50 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 46701798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).