tert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate

C21H31N3O3S — CID 142262166

IUPACtert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate
SMILESCOCCc1c(Sc2ccc(C)cc2)c(C)nn1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O3S/c1-15-7-9-17(10-8-15)28-19-16(2)23-24(18(19)11-14-26-6)13-12-22-20(25)27-21(3,4)5/h7-10H,11-14H2,1-6H3,(H,22,25)
InChIKeyCDYKYXMLEOKCPN-UHFFFAOYSA-N
MW405.56 g/mol
LogP4.36
Rot. Bonds8

About tert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate (PubChem CID 142262166) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate
PubChem CID142262166
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Nametert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate
SMILESCOCCc1c(Sc2ccc(C)cc2)c(C)nn1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O3S/c1-15-7-9-17(10-8-15)28-19-16(2)23-24(18(19)11-14-26-6)13-12-22-20(25)27-21(3,4)5/h7-10H,11-14H2,1-6H3,(H,22,25)
InChIKeyCDYKYXMLEOKCPN-UHFFFAOYSA-N
XLogP4.36
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate (CID 142262166) is tert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate is COCCc1c(Sc2ccc(C)cc2)c(C)nn1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate?
The InChIKey is CDYKYXMLEOKCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-15-7-9-17(10-8-15)28-19-16(2)23-24(18(19)11-14-26-6)13-12-22-20(25)27-21(3,4)5/h7-10H,11-14H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate has a molecular weight of 405.56 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(2-methoxyethyl)-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 142262166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).