3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid

C17H12ClF3N2O2 — CID 3692194

IUPAC3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
SMILESCc1cc(C=C(C#N)C(=O)O)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3N2O2/c1-9-5-11(6-12(8-22)16(24)25)10(2)23(9)13-3-4-15(18)14(7-13)17(19,20)21/h3-7H,1-2H3,(H,24,25)
InChIKeyMUJGZJLSDPJPEO-UHFFFAOYSA-N
MW368.74 g/mol
LogP4.76
Rot. Bonds3

About 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid

3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid (PubChem CID 3692194) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
PubChem CID3692194
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Name3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
SMILESCc1cc(C=C(C#N)C(=O)O)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3N2O2/c1-9-5-11(6-12(8-22)16(24)25)10(2)23(9)13-3-4-15(18)14(7-13)17(19,20)21/h3-7H,1-2H3,(H,24,25)
InChIKeyMUJGZJLSDPJPEO-UHFFFAOYSA-N
XLogP4.76
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 4012103
(Z)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoic acid
CID 2421126
(E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 2080601
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
(E)-2-benzoyl-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 21381997
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 2441733
[2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 2441734
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
(E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
CID 92534719
ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 50872524
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid (CID 3692194) is 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid is Cc1cc(C=C(C#N)C(=O)O)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is MUJGZJLSDPJPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2/c1-9-5-11(6-12(8-22)16(24)25)10(2)23(9)13-3-4-15(18)14(7-13)17(19,20)21/h3-7H,1-2H3,(H,24,25).
What are the key properties of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid?
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 368.74 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 3692194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).