3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid

C18H14Cl2F2N2O2 — CID 11704004

IUPAC3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid
SMILESO=C(O)CCc1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12
InChIInChI=1S/C18H14Cl2F2N2O2/c19-12-3-1-11(14(20)8-12)9-24-16-7-10(18(21)22)2-4-13(16)15(23-24)5-6-17(25)26/h1-4,7-8,18H,5-6,9H2,(H,25,26)
InChIKeyBCPBFKMWICWFHN-UHFFFAOYSA-N
MW399.22 g/mol
LogP5.35
Rot. Bonds6

About 3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid

3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid (PubChem CID 11704004) has the molecular formula C18H14Cl2F2N2O2 and a molecular weight of 399.22 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid
PubChem CID11704004
Molecular FormulaC18H14Cl2F2N2O2
Molecular Weight399.22 g/mol
Exact Mass398.04
IUPAC Name3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid
SMILESO=C(O)CCc1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12
InChIInChI=1S/C18H14Cl2F2N2O2/c19-12-3-1-11(14(20)8-12)9-24-16-7-10(18(21)22)2-4-13(16)15(23-24)5-6-17(25)26/h1-4,7-8,18H,5-6,9H2,(H,25,26)
InChIKeyBCPBFKMWICWFHN-UHFFFAOYSA-N
XLogP5.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.22
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate
CID 11661519
2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
CID 11711124
1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)-3-[(E)-prop-1-enyl]indazole
CID 143191943
1-[(2,4-dichlorophenyl)methyl]-3-ethylindazole-6-carboxylic acid
CID 22387827
3-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]propanehydrazide
CID 162374177
4-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]butanoic acid
CID 69403212
3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide
CID 66900737
1-[(2,4-dichlorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylic acid
CID 11696000
methyl 6-chloro-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 66887924
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid
CID 69183695
3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid
CID 118808140
1-[(2,4-dichlorophenyl)methyl]-3,6-dimethylindazole
CID 143192052

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid (CID 11704004) is 3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid is O=C(O)CCc1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12.
What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid?
The InChIKey is BCPBFKMWICWFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F2N2O2/c19-12-3-1-11(14(20)8-12)9-24-16-7-10(18(21)22)2-4-13(16)15(23-24)5-6-17(25)26/h1-4,7-8,18H,5-6,9H2,(H,25,26).
What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid?
3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid has a molecular weight of 399.22 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid is sourced from PubChem (CID 11704004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).