1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid

C17H12F2N2O5 — CID 91565147

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid
SMILESO=C(O)c1ccc2c(C(=O)O)nn(Cc3ccc(OC(F)F)cc3)c2c1
InChIInChI=1S/C17H12F2N2O5/c18-17(19)26-11-4-1-9(2-5-11)8-21-13-7-10(15(22)23)3-6-12(13)14(20-21)16(24)25/h1-7,17H,8H2,(H,22,23)(H,24,25)
InChIKeyXASLYIORPWNOJJ-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.08
Rot. Bonds6

About 1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid

1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid (PubChem CID 91565147) has the molecular formula C17H12F2N2O5 and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid
PubChem CID91565147
Molecular FormulaC17H12F2N2O5
Molecular Weight362.29 g/mol
Exact Mass362.07
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid
SMILESO=C(O)c1ccc2c(C(=O)O)nn(Cc3ccc(OC(F)F)cc3)c2c1
InChIInChI=1S/C17H12F2N2O5/c18-17(19)26-11-4-1-9(2-5-11)8-21-13-7-10(15(22)23)3-6-12(13)14(20-21)16(24)25/h1-7,17H,8H2,(H,22,23)(H,24,25)
InChIKeyXASLYIORPWNOJJ-UHFFFAOYSA-N
XLogP3.08
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1-[Ethyl-(4-methoxyphenyl)carbamoyl]piperidine-4-carbonyl]-1-methylindazole-3-carboxylic acid
CID 146627034
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189577
methyl 1-((4-methoxyphenyl)methyl)-1H-indazole-3-carboxylate
CID 17859014
3-ethoxy-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide
CID 11958687
2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide
CID 11958829
1-[[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid
CID 42601290
Ethyl 4-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]benzoate
CID 44451628
Ethyl 4-[1-[(3-methoxyphenyl)methyl]indazol-3-yl]benzoate
CID 44451651
Ethyl 4-[1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoate
CID 44451655
1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-indazole-6-carboxylic acid
CID 44591673
2,2,2-Trifluoroethyl 1-(3-methoxybenzoyl)indazole-3-carboxylate
CID 56663154
Methyl 1-(3-methoxybenzoyl)indazole-3-carboxylate
CID 56673529

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid (CID 91565147) is 1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid is O=C(O)c1ccc2c(C(=O)O)nn(Cc3ccc(OC(F)F)cc3)c2c1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid?
The InChIKey is XASLYIORPWNOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O5/c18-17(19)26-11-4-1-9(2-5-11)8-21-13-7-10(15(22)23)3-6-12(13)14(20-21)16(24)25/h1-7,17H,8H2,(H,22,23)(H,24,25).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid?
1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid has a molecular weight of 362.29 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3,6-dicarboxylic acid is sourced from PubChem (CID 91565147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).