ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate

C14H14ClF3N2O3 — CID 163774590

IUPACethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(C)C(c2cc(OC(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C14H14ClF3N2O3/c1-3-22-13(21)11-7-12(20(2)19-11)9-6-8(4-5-10(9)15)23-14(16,17)18/h4-6,12H,3,7H2,1-2H3
InChIKeyMJHKJEPGTVUHIZ-UHFFFAOYSA-N
MW350.72 g/mol
LogP3.53
Rot. Bonds4

About ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 163774590) has the molecular formula C14H14ClF3N2O3 and a molecular weight of 350.72 g/mol. Its IUPAC name is ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID163774590
Molecular FormulaC14H14ClF3N2O3
Molecular Weight350.72 g/mol
Exact Mass350.06
IUPAC Nameethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(C)C(c2cc(OC(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C14H14ClF3N2O3/c1-3-22-13(21)11-7-12(20(2)19-11)9-6-8(4-5-10(9)15)23-14(16,17)18/h4-6,12H,3,7H2,1-2H3
InChIKeyMJHKJEPGTVUHIZ-UHFFFAOYSA-N
XLogP3.53
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.72
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate
CID 171614606
ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422229
2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 75358014
ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 90277058
ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 23731045
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate
CID 177337689
ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422438
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate (CID 163774590) is ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(C)C(c2cc(OC(F)(F)F)ccc2Cl)C1.
What is the InChIKey of ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is MJHKJEPGTVUHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O3/c1-3-22-13(21)11-7-12(20(2)19-11)9-6-8(4-5-10(9)15)23-14(16,17)18/h4-6,12H,3,7H2,1-2H3.
What are the key properties of ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 350.72 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 163774590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).