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

C19H17F3N4O4S — CID 19355430

IUPACethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccncc2)c(-c2ccc(S(N)(=O)=O)cc2)c1C(F)(F)F
InChIInChI=1S/C19H17F3N4O4S/c1-2-30-15(27)11-26-18(19(20,21)22)16(17(25-26)13-7-9-24-10-8-13)12-3-5-14(6-4-12)31(23,28)29/h3-10H,2,11H2,1H3,(H2,23,28,29)
InChIKeyZSKMTEZJAWBPDU-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.84
Rot. Bonds6

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

ethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 19355430) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is ethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID19355430
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Nameethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccncc2)c(-c2ccc(S(N)(=O)=O)cc2)c1C(F)(F)F
InChIInChI=1S/C19H17F3N4O4S/c1-2-30-15(27)11-26-18(19(20,21)22)16(17(25-26)13-7-9-24-10-8-13)12-3-5-14(6-4-12)31(23,28)29/h3-10H,2,11H2,1H3,(H2,23,28,29)
InChIKeyZSKMTEZJAWBPDU-UHFFFAOYSA-N
XLogP2.84
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3,3-dimethyl-1-{3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}butan-2-yl N-[2-oxo-3-(pyridine-2-sulfonamido)propyl]carbamate
CID 23648429
(2S)-3,3-dimethyl-1-{3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}butan-2-yl N-[(2S)-3-oxo-4-(pyridine-2-sulfonamido)butan-2-yl]carbamate
CID 23648430
4-(1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 19355820
2-[4-[[3-(Benzenesulfonyl)-4-pyridinyl]methyl]-5-methyl-3-phenylpyrazol-1-yl]acetic acid
CID 76310043
N-(2-(5-cyclopropyl-3-(pyridin-2-yl)-1H-pyrazol-1-yl)ethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 72718765
6-[[4-(2,4-Difluorophenyl)triazol-1-yl]methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-one
CID 138968507
N-benzyl-1-(difluoromethyl)-5-methyl-N-[(3-methylpyridin-2-yl)methyl]pyrazole-4-sulfonamide
CID 46957258
N-[2-(Diethylamino)acetyl]-4-[2-(3-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]benzenesulfonamide
CID 9807547
4-[2-(3-Fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-methoxyacetyl)benzenesulfonamide
CID 9827561
N-[4-[2-phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]phenyl]sulfonylacetamide
CID 9933885
ethyl[4-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazol-1-yl]acetate
CID 15380229
2-[4-(4-Fluorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid
CID 18914553

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate (CID 19355430) is ethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccncc2)c(-c2ccc(S(N)(=O)=O)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is ZSKMTEZJAWBPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c1-2-30-15(27)11-26-18(19(20,21)22)16(17(25-26)13-7-9-24-10-8-13)12-3-5-14(6-4-12)31(23,28)29/h3-10H,2,11H2,1H3,(H2,23,28,29).
What are the key properties of ethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
ethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 454.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-pyridin-4-yl-4-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 19355430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).