(E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid

C19H21F3N2O2S — CID 170872259

IUPAC(E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCn1nc(C(F)(F)F)c(/C=C/C(=O)O)c1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21F3N2O2S/c1-18(2,3)13-7-5-12(6-8-13)11-27-17-14(9-10-15(25)26)16(19(20,21)22)23-24(17)4/h5-10H,11H2,1-4H3,(H,25,26)/b10-9+
InChIKeyOWWCLGXISPKUQM-MDZDMXLPSA-N
MW398.45 g/mol
LogP5.13
Rot. Bonds5

About (E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 170872259) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is (E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID170872259
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name(E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCn1nc(C(F)(F)F)c(/C=C/C(=O)O)c1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21F3N2O2S/c1-18(2,3)13-7-5-12(6-8-13)11-27-17-14(9-10-15(25)26)16(19(20,21)22)23-24(17)4/h5-10H,11H2,1-4H3,(H,25,26)/b10-9+
InChIKeyOWWCLGXISPKUQM-MDZDMXLPSA-N
XLogP5.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 170872038
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanamine
CID 170887777
(4-tert-butylphenyl) (Z)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
CID 92908945
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 90916998
(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
CID 116991834
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
CID 159639456
5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 87821423
(E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid
CID 68551880
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one
CID 22358133
3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine
CID 169261988
(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 104603675

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid (CID 170872259) is (E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid is Cn1nc(C(F)(F)F)c(/C=C/C(=O)O)c1SCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is OWWCLGXISPKUQM-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c1-18(2,3)13-7-5-12(6-8-13)11-27-17-14(9-10-15(25)26)16(19(20,21)22)23-24(17)4/h5-10H,11H2,1-4H3,(H,25,26)/b10-9+.
What are the key properties of (E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 398.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 170872259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).