methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate

C22H23N3O4S — CID 25009199

IUPACmethyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1cccc(OC)c1
InChIInChI=1S/C22H23N3O4S/c1-28-17-9-6-10-18(13-17)30-15-20(26)23-19-14-25(24-21(19)22(27)29-2)12-11-16-7-4-3-5-8-16/h3-10,13-14H,11-12,15H2,1-2H3,(H,23,26)
InChIKeyQHSATYAJPBSRQV-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.65
Rot. Bonds9

About methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate

methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate (PubChem CID 25009199) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
PubChem CID25009199
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namemethyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1cccc(OC)c1
InChIInChI=1S/C22H23N3O4S/c1-28-17-9-6-10-18(13-17)30-15-20(26)23-19-14-25(24-21(19)22(27)29-2)12-11-16-7-4-3-5-8-16/h3-10,13-14H,11-12,15H2,1-2H3,(H,23,26)
InChIKeyQHSATYAJPBSRQV-UHFFFAOYSA-N
XLogP3.65
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate (CID 25009199) is methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate is COC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1cccc(OC)c1.
What is the InChIKey of methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
The InChIKey is QHSATYAJPBSRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-28-17-9-6-10-18(13-17)30-15-20(26)23-19-14-25(24-21(19)22(27)29-2)12-11-16-7-4-3-5-8-16/h3-10,13-14H,11-12,15H2,1-2H3,(H,23,26).
What are the key properties of methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 25009199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).