tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate

C19H26N2O4S — CID 67890715

IUPACtert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate
SMILESCc1nn(Cc2ccc(S(C)(=O)=O)cc2)c(C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O4S/c1-13-17(11-18(22)25-19(3,4)5)14(2)21(20-13)12-15-7-9-16(10-8-15)26(6,23)24/h7-10H,11-12H2,1-6H3
InChIKeyGNDGRWCBWIMGOT-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.84
Rot. Bonds5

About tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate

tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate (PubChem CID 67890715) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate
PubChem CID67890715
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Nametert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate
SMILESCc1nn(Cc2ccc(S(C)(=O)=O)cc2)c(C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O4S/c1-13-17(11-18(22)25-19(3,4)5)14(2)21(20-13)12-15-7-9-16(10-8-15)26(6,23)24/h7-10H,11-12H2,1-6H3
InChIKeyGNDGRWCBWIMGOT-UHFFFAOYSA-N
XLogP2.84
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate?
The IUPAC name of tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate (CID 67890715) is tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate is Cc1nn(Cc2ccc(S(C)(=O)=O)cc2)c(C)c1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate?
The InChIKey is GNDGRWCBWIMGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-13-17(11-18(22)25-19(3,4)5)14(2)21(20-13)12-15-7-9-16(10-8-15)26(6,23)24/h7-10H,11-12H2,1-6H3.
What are the key properties of tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate?
tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate has a molecular weight of 378.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate is sourced from PubChem (CID 67890715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).