ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate

C18H21ClF3N3O3 — CID 146285900

IUPACethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2cnc(CC(C)C(F)(F)F)cc2OC)c1Cl
InChIInChI=1S/C18H21ClF3N3O3/c1-5-25-16(14(19)15(24-25)17(26)28-6-2)12-9-23-11(8-13(12)27-4)7-10(3)18(20,21)22/h8-10H,5-7H2,1-4H3
InChIKeyDYLDXLHOEKGFDR-UHFFFAOYSA-N
MW419.83 g/mol
LogP4.54
Rot. Bonds7

About ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate

ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate (PubChem CID 146285900) has the molecular formula C18H21ClF3N3O3 and a molecular weight of 419.83 g/mol. Its IUPAC name is ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate
PubChem CID146285900
Molecular FormulaC18H21ClF3N3O3
Molecular Weight419.83 g/mol
Exact Mass419.12
IUPAC Nameethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2cnc(CC(C)C(F)(F)F)cc2OC)c1Cl
InChIInChI=1S/C18H21ClF3N3O3/c1-5-25-16(14(19)15(24-25)17(26)28-6-2)12-9-23-11(8-13(12)27-4)7-10(3)18(20,21)22/h8-10H,5-7H2,1-4H3
InChIKeyDYLDXLHOEKGFDR-UHFFFAOYSA-N
XLogP4.54
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 146285878
4-chloro-1-ethyl-5-[4-ethyl-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]pyrazole-3-carboxylic acid
CID 146285779
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287706
4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid
CID 155797848
ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287622
ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate
CID 146286385
ethyl 5-(4-bromo-2-propan-2-yloxyphenyl)-4-chloro-1-ethylpyrazole-3-carboxylate
CID 146287541
ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate
CID 146285897
ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
CID 146287616
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 146285876
ethyl 4-chloro-1-ethyl-5-(4-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate
CID 146285786
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287565

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate (CID 146285900) is ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(CC)c(-c2cnc(CC(C)C(F)(F)F)cc2OC)c1Cl.
What is the InChIKey of ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate?
The InChIKey is DYLDXLHOEKGFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O3/c1-5-25-16(14(19)15(24-25)17(26)28-6-2)12-9-23-11(8-13(12)27-4)7-10(3)18(20,21)22/h8-10H,5-7H2,1-4H3.
What are the key properties of ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate?
ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate has a molecular weight of 419.83 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate is sourced from PubChem (CID 146285900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).