1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid

C17H12F3N3O4 — CID 135345847

IUPAC1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid
SMILESCn1nc(NC(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H12F3N3O4/c1-23-13-8-10(16(25)26)4-7-12(13)14(22-23)21-15(24)9-2-5-11(6-3-9)27-17(18,19)20/h2-8H,1H3,(H,25,26)(H,21,22,24)
InChIKeyICKPOLBSDWJPKS-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.42
Rot. Bonds4

About 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid

1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid (PubChem CID 135345847) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid
PubChem CID135345847
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid
SMILESCn1nc(NC(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H12F3N3O4/c1-23-13-8-10(16(25)26)4-7-12(13)14(22-23)21-15(24)9-2-5-11(6-3-9)27-17(18,19)20/h2-8H,1H3,(H,25,26)(H,21,22,24)
InChIKeyICKPOLBSDWJPKS-UHFFFAOYSA-N
XLogP3.42
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 137642244
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CID 2742955
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CID 2742956
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CID 5703763
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CID 168273967
CID 168273967
CID 172434181
CID 172434181
CID 172451440
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CID 172451670

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid?
The IUPAC name of 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid (CID 135345847) is 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid?
The canonical SMILES for 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid is Cn1nc(NC(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid?
The InChIKey is ICKPOLBSDWJPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c1-23-13-8-10(16(25)26)4-7-12(13)14(22-23)21-15(24)9-2-5-11(6-3-9)27-17(18,19)20/h2-8H,1H3,(H,25,26)(H,21,22,24).
What are the key properties of 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid?
1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid has a molecular weight of 379.29 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-(trifluoromethoxy)benzoyl]amino]indazole-6-carboxylic acid is sourced from PubChem (CID 135345847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).