methyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate

C18H15F3N4O4S — CID 19355960

IUPACmethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccncc2)c(-c2ccc(S(N)(=O)=O)cc2)c1C(F)(F)F
InChIInChI=1S/C18H15F3N4O4S/c1-29-14(26)10-25-17(18(19,20)21)15(16(24-25)12-6-8-23-9-7-12)11-2-4-13(5-3-11)30(22,27)28/h2-9H,10H2,1H3,(H2,22,27,28)
InChIKeyZOSYZQMBHPWQAV-UHFFFAOYSA-N
MW440.40 g/mol
LogP2.45
Rot. Bonds5

About methyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate

methyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 19355960) has the molecular formula C18H15F3N4O4S and a molecular weight of 440.40 g/mol. Its IUPAC name is methyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID19355960
Molecular FormulaC18H15F3N4O4S
Molecular Weight440.40 g/mol
Exact Mass440.08
IUPAC Namemethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccncc2)c(-c2ccc(S(N)(=O)=O)cc2)c1C(F)(F)F
InChIInChI=1S/C18H15F3N4O4S/c1-29-14(26)10-25-17(18(19,20)21)15(16(24-25)12-6-8-23-9-7-12)11-2-4-13(5-3-11)30(22,27)28/h2-9H,10H2,1H3,(H2,22,27,28)
InChIKeyZOSYZQMBHPWQAV-UHFFFAOYSA-N
XLogP2.45
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate (CID 19355960) is methyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate is COC(=O)Cn1nc(-c2ccncc2)c(-c2ccc(S(N)(=O)=O)cc2)c1C(F)(F)F.
What is the InChIKey of methyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is ZOSYZQMBHPWQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4S/c1-29-14(26)10-25-17(18(19,20)21)15(16(24-25)12-6-8-23-9-7-12)11-2-4-13(5-3-11)30(22,27)28/h2-9H,10H2,1H3,(H2,22,27,28).
What are the key properties of methyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
methyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 440.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 19355960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).