dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate

C20H15ClF3N3O4 — CID 168648505

IUPACdimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(Cl)c2-n2ccc(C(F)(F)F)n2)C=CC=C1
InChIInChI=1S/C20H15ClF3N3O4/c1-30-18(28)12-6-3-4-10-26(16(12)19(29)31-2)14-8-5-7-13(21)17(14)27-11-9-15(25-27)20(22,23)24/h3-11H,1-2H3
InChIKeyUPBQHWLUOIRTHG-UHFFFAOYSA-N
MW453.80 g/mol
LogP4.03
Rot. Bonds4

About dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648505) has the molecular formula C20H15ClF3N3O4 and a molecular weight of 453.80 g/mol. Its IUPAC name is dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648505
Molecular FormulaC20H15ClF3N3O4
Molecular Weight453.80 g/mol
Exact Mass453.07
IUPAC Namedimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(Cl)c2-n2ccc(C(F)(F)F)n2)C=CC=C1
InChIInChI=1S/C20H15ClF3N3O4/c1-30-18(28)12-6-3-4-10-26(16(12)19(29)31-2)14-8-5-7-13(21)17(14)27-11-9-15(25-27)20(22,23)24/h3-11H,1-2H3
InChIKeyUPBQHWLUOIRTHG-UHFFFAOYSA-N
XLogP4.03
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(3-chloro-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168646982
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646984
dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168649420
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647363
1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
CID 154211349
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate (CID 168648505) is dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(Cl)c2-n2ccc(C(F)(F)F)n2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is UPBQHWLUOIRTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4/c1-30-18(28)12-6-3-4-10-26(16(12)19(29)31-2)14-8-5-7-13(21)17(14)27-11-9-15(25-27)20(22,23)24/h3-11H,1-2H3.
What are the key properties of dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 453.80 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).