ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H18F3N3O3S — CID 118628394

IUPACethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sc(C4CC4)cc3CO)n2)c1C(F)(F)F
InChIInChI=1S/C20H18F3N3O3S/c1-2-29-19(28)13-9-24-26(18(13)20(21,22)23)16-5-3-4-14(25-16)17-12(10-27)8-15(30-17)11-6-7-11/h3-5,8-9,11,27H,2,6-7,10H2,1H3
InChIKeyWMGXGPWORPDOTD-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.56
Rot. Bonds6

About ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 118628394) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID118628394
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Nameethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3sc(C4CC4)cc3CO)n2)c1C(F)(F)F
InChIInChI=1S/C20H18F3N3O3S/c1-2-29-19(28)13-9-24-26(18(13)20(21,22)23)16-5-3-4-14(25-16)17-12(10-27)8-15(30-17)11-6-7-11/h3-5,8-9,11,27H,2,6-7,10H2,1H3
InChIKeyWMGXGPWORPDOTD-UHFFFAOYSA-N
XLogP4.56
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

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Related Compounds

4-[6-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-5-methylthiophen-3-yl]methoxy]-2-ethyl-3-pyridinyl]piperidine-1-carboxylic acid
CID 118628419
tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
CID 130203255
ethyl 1-[6-[2-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 67159328
ethyl 1-[6-(2,3-dihydro-1H-indol-7-yl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118627943
ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 126754129
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 1-[6-[2-[(4-bromophenyl)-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 86633499
ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 67159196
1-[6-[3-[[4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118628423
ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 68869688
ethyl 1-[6-[2-[(4-carbamothioylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 87607206
ethyl 1-[4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074519

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 118628394) is ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3sc(C4CC4)cc3CO)n2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is WMGXGPWORPDOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-2-29-19(28)13-9-24-26(18(13)20(21,22)23)16-5-3-4-14(25-16)17-12(10-27)8-15(30-17)11-6-7-11/h3-5,8-9,11,27H,2,6-7,10H2,1H3.
What are the key properties of ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 437.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[5-cyclopropyl-3-(hydroxymethyl)thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 118628394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).