5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole

C17H11F4IN4O4 — CID 157399877

IUPAC5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole
SMILESFC(F)Oc1ccc2n[nH]c(I)c2c1.O=C(O)c1n[nH]c2ccc(OC(F)F)cc12
InChIInChI=1S/C9H6F2N2O3.C8H5F2IN2O/c10-9(11)16-4-1-2-6-5(3-4)7(8(14)15)13-12-6;9-8(10)14-4-1-2-6-5(3-4)7(11)13-12-6/h1-3,9H,(H,12,13)(H,14,15);1-3,8H,(H,12,13)
InChIKeyBNAFPOHIIMHALT-UHFFFAOYSA-N
MW538.20 g/mol
LogP4.63
Rot. Bonds5

About 5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole

5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole (PubChem CID 157399877) has the molecular formula C17H11F4IN4O4 and a molecular weight of 538.20 g/mol. Its IUPAC name is 5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole.

Molecular Properties

Compound Name5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole
PubChem CID157399877
Molecular FormulaC17H11F4IN4O4
Molecular Weight538.20 g/mol
Exact Mass537.98
IUPAC Name5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole
SMILESFC(F)Oc1ccc2n[nH]c(I)c2c1.O=C(O)c1n[nH]c2ccc(OC(F)F)cc12
InChIInChI=1S/C9H6F2N2O3.C8H5F2IN2O/c10-9(11)16-4-1-2-6-5(3-4)7(8(14)15)13-12-6;9-8(10)14-4-1-2-6-5(3-4)7(11)13-12-6/h1-3,9H,(H,12,13)(H,14,15);1-3,8H,(H,12,13)
InChIKeyBNAFPOHIIMHALT-UHFFFAOYSA-N
XLogP4.63
TPSA113.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.20
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-(difluoromethoxy)-2H-indazole
CID 76846077
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate
CID 11667210
[(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate
CID 89105356
5-[[3,5-dichloro-2-(difluoromethoxy)phenyl]methylcarbamoyl]-1H-indazole-3-carboxylic acid
CID 167747989
5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid
CID 169459751
5-sulfamoyl-1H-indazole-3-carboxylic acid
CID 119086499
6-(4-iodophenyl)-1H-indazole-3-carboxylic acid
CID 70882113
5-[(4-methoxyphenyl)methylamino]-1H-indazole-3-carboxylic acid
CID 167800698
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 134060274
4-chloro-6-(difluoromethoxy)-3-iodoquinoline
CID 102613994
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide
CID 11631406
5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-iodo-2H-indazole
CID 156577917

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole?
The IUPAC name of 5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole (CID 157399877) is 5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole.
What is the SMILES notation for 5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole?
The canonical SMILES for 5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole is FC(F)Oc1ccc2n[nH]c(I)c2c1.O=C(O)c1n[nH]c2ccc(OC(F)F)cc12.
What is the InChIKey of 5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole?
The InChIKey is BNAFPOHIIMHALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O3.C8H5F2IN2O/c10-9(11)16-4-1-2-6-5(3-4)7(8(14)15)13-12-6;9-8(10)14-4-1-2-6-5(3-4)7(11)13-12-6/h1-3,9H,(H,12,13)(H,14,15);1-3,8H,(H,12,13).
What are the key properties of 5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole?
5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole has a molecular weight of 538.20 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-1H-indazole-3-carboxylic acid;5-(difluoromethoxy)-3-iodo-2H-indazole is sourced from PubChem (CID 157399877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).