3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid

C17H10Cl2F3N3O2 — CID 90904239

IUPAC3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1[nH]nc2nc(C(F)(F)F)cc(Cc3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C17H10Cl2F3N3O2/c18-10-2-1-8(11(19)7-10)5-9-6-13(17(20,21)22)23-16-15(9)12(24-25-16)3-4-14(26)27/h1-4,6-7H,5H2,(H,26,27)(H,23,24,25)
InChIKeyZLTJGJUIGUUUFE-UHFFFAOYSA-N
MW416.19 g/mol
LogP4.97
Rot. Bonds4

About 3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid

3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 90904239) has the molecular formula C17H10Cl2F3N3O2 and a molecular weight of 416.19 g/mol. Its IUPAC name is 3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID90904239
Molecular FormulaC17H10Cl2F3N3O2
Molecular Weight416.19 g/mol
Exact Mass415.01
IUPAC Name3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1[nH]nc2nc(C(F)(F)F)cc(Cc3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C17H10Cl2F3N3O2/c18-10-2-1-8(11(19)7-10)5-9-6-13(17(20,21)22)23-16-15(9)12(24-25-16)3-4-14(26)27/h1-4,6-7H,5H2,(H,26,27)(H,23,24,25)
InChIKeyZLTJGJUIGUUUFE-UHFFFAOYSA-N
XLogP4.97
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 142719645
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid
CID 68913179
(E)-3-[3-[(2,4-dichlorophenyl)methyl]-2H-isoindol-1-yl]prop-2-enoic acid
CID 11617163
(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150558
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid
CID 175271767
(E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid
CID 68551880
(E)-3-[3-[(2,4-dichlorophenyl)methyl]-5-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]prop-2-enoic acid
CID 66917828
2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 119019464
3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 171137566
N-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-2-(2,4-dichlorophenyl)acetamide
CID 130447855
(E)-3-[2,6-bis(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 119017665

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid (CID 90904239) is 3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid is O=C(O)C=Cc1[nH]nc2nc(C(F)(F)F)cc(Cc3ccc(Cl)cc3Cl)c12.
What is the InChIKey of 3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is ZLTJGJUIGUUUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3N3O2/c18-10-2-1-8(11(19)7-10)5-9-6-13(17(20,21)22)23-16-15(9)12(24-25-16)3-4-14(26)27/h1-4,6-7H,5H2,(H,26,27)(H,23,24,25).
What are the key properties of 3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid?
3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 416.19 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 90904239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).