ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C13H11ClF3N3O2 — CID 146285563

IUPACethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc(Cl)c2C)c1C(F)(F)F
InChIInChI=1S/C13H11ClF3N3O2/c1-3-22-12(21)8-6-19-20(10(8)13(15,16)17)9-4-5-18-11(14)7(9)2/h4-6H,3H2,1-2H3
InChIKeyBZNSPGKVFMFQDR-UHFFFAOYSA-N
MW333.70 g/mol
LogP3.42
Rot. Bonds3

About ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 146285563) has the molecular formula C13H11ClF3N3O2 and a molecular weight of 333.70 g/mol. Its IUPAC name is ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID146285563
Molecular FormulaC13H11ClF3N3O2
Molecular Weight333.70 g/mol
Exact Mass333.05
IUPAC Nameethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc(Cl)c2C)c1C(F)(F)F
InChIInChI=1S/C13H11ClF3N3O2/c1-3-22-12(21)8-6-19-20(10(8)13(15,16)17)9-4-5-18-11(14)7(9)2/h4-6H,3H2,1-2H3
InChIKeyBZNSPGKVFMFQDR-UHFFFAOYSA-N
XLogP3.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285510
ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610201
ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610524
ethyl 1-[1-(2,5-dimethylpyrrol-1-yl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610435
1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 157185580
ethyl 1-thieno[2,3-c]pyridin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610416
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 146285563) is ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccnc(Cl)c2C)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is BZNSPGKVFMFQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2/c1-3-22-12(21)8-6-19-20(10(8)13(15,16)17)9-4-5-18-11(14)7(9)2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 333.70 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 146285563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).