3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid

C17H11ClF2N2O2 — CID 66888344

IUPAC3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nn(Cc2ccc(F)cc2F)c2ccc(Cl)cc12
InChIInChI=1S/C17H11ClF2N2O2/c18-11-2-5-16-13(7-11)15(4-6-17(23)24)21-22(16)9-10-1-3-12(19)8-14(10)20/h1-8H,9H2,(H,23,24)
InChIKeyQUNKMWCGVABRSN-UHFFFAOYSA-N
MW348.74 g/mol
LogP4.11
Rot. Bonds4

About 3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid

3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid (PubChem CID 66888344) has the molecular formula C17H11ClF2N2O2 and a molecular weight of 348.74 g/mol. Its IUPAC name is 3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
PubChem CID66888344
Molecular FormulaC17H11ClF2N2O2
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nn(Cc2ccc(F)cc2F)c2ccc(Cl)cc12
InChIInChI=1S/C17H11ClF2N2O2/c18-11-2-5-16-13(7-11)15(4-6-17(23)24)21-22(16)9-10-1-3-12(19)8-14(10)20/h1-8H,9H2,(H,23,24)
InChIKeyQUNKMWCGVABRSN-UHFFFAOYSA-N
XLogP4.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 66888844
(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 11523788
1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoroindazole-3-carboxylic acid
CID 66888571
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid
CID 11682309
3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridin-3-yl]prop-2-enoic acid
CID 66888732
methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate
CID 66889213
(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid
CID 69405368
6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carbohydrazide
CID 11638599
methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate
CID 66888907
3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide
CID 66900737
1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid
CID 68912255
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid
CID 68912253

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid (CID 66888344) is 3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid is O=C(O)C=Cc1nn(Cc2ccc(F)cc2F)c2ccc(Cl)cc12.
What is the InChIKey of 3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid?
The InChIKey is QUNKMWCGVABRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N2O2/c18-11-2-5-16-13(7-11)15(4-6-17(23)24)21-22(16)9-10-1-3-12(19)8-14(10)20/h1-8H,9H2,(H,23,24).
What are the key properties of 3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid?
3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid has a molecular weight of 348.74 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 66888344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).