ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C17H18ClF3N4O4 — CID 146285350

IUPACethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nccc(NC(=O)OC(C)(C)C)c2Cl)c1C(F)(F)F
InChIInChI=1S/C17H18ClF3N4O4/c1-5-28-14(26)9-8-23-25(12(9)17(19,20)21)13-11(18)10(6-7-22-13)24-15(27)29-16(2,3)4/h6-8H,5H2,1-4H3,(H,22,24,27)
InChIKeyXWRFNTJKITUCBU-UHFFFAOYSA-N
MW434.80 g/mol
LogP4.46
Rot. Bonds4

About ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 146285350) has the molecular formula C17H18ClF3N4O4 and a molecular weight of 434.80 g/mol. Its IUPAC name is ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID146285350
Molecular FormulaC17H18ClF3N4O4
Molecular Weight434.80 g/mol
Exact Mass434.10
IUPAC Nameethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nccc(NC(=O)OC(C)(C)C)c2Cl)c1C(F)(F)F
InChIInChI=1S/C17H18ClF3N4O4/c1-5-28-14(26)9-8-23-25(12(9)17(19,20)21)13-11(18)10(6-7-22-13)24-15(27)29-16(2,3)4/h6-8H,5H2,1-4H3,(H,22,24,27)
InChIKeyXWRFNTJKITUCBU-UHFFFAOYSA-N
XLogP4.46
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-(5-{[(ethylamino)carbonyl]amino}-2-pyridinyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 1477623
ethyl 1-(3-{[(isopropylamino)carbonyl]amino}-2-pyridyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2740958
1-(3-chloropyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 50990496
Ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2740956
1-(3-Chloropyridin-2-yl)-3-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid
CID 91262418
Ethyl 1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1h-pyrazole-4-carboxylate
CID 129858195
Ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139235487
Ethyl 1-(3-amino-2-pyridinyl)-3,5-dimethylpyrazole-4-carboxylate
CID 2740937
US9687479, 21 ethyl 3-[(4-fluorophenyl)methyl]amino-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 133081341
ethyl 5-(trifluoromethyl)-1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 25323810
2-(1-(3-Chloropyridin-2-yl)-3-(trifluoromethyl)-1h-pyrazole-4-carboxamido)ethyl (3-fluorophenyl)carbamate
CID 129858183
2-(1-(3-Chloropyridin-2-yl)-3-(trifluoromethyl)-1h-pyrazole-4-carboxamido)ethyl p-tolylcarbamate
CID 129858185

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 146285350) is ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nccc(NC(=O)OC(C)(C)C)c2Cl)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is XWRFNTJKITUCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O4/c1-5-28-14(26)9-8-23-25(12(9)17(19,20)21)13-11(18)10(6-7-22-13)24-15(27)29-16(2,3)4/h6-8H,5H2,1-4H3,(H,22,24,27).
What are the key properties of ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 434.80 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 146285350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).