1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid

C20H16F2N2O3 — CID 166161887

IUPAC1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid
SMILESCC#Cc1ccc(C(=O)O)c2c1cnn2C(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H16F2N2O3/c1-3-4-14-7-10-16(19(25)26)18-17(14)11-23-24(18)12(2)13-5-8-15(9-6-13)27-20(21)22/h5-12,20H,1-2H3,(H,25,26)
InChIKeyCBMZVGPPPSYNBX-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.32
Rot. Bonds5

About 1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid

1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid (PubChem CID 166161887) has the molecular formula C20H16F2N2O3 and a molecular weight of 370.36 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid.

Molecular Properties

Compound Name1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid
PubChem CID166161887
Molecular FormulaC20H16F2N2O3
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid
SMILESCC#Cc1ccc(C(=O)O)c2c1cnn2C(C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H16F2N2O3/c1-3-4-14-7-10-16(19(25)26)18-17(14)11-23-24(18)12(2)13-5-8-15(9-6-13)27-20(21)22/h5-12,20H,1-2H3,(H,25,26)
InChIKeyCBMZVGPPPSYNBX-UHFFFAOYSA-N
XLogP4.32
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid
CID 13118566
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid
CID 94426491
5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494265
3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
CID 61266470
2-[4-[1-[4-(difluoromethoxy)phenyl]ethyl]piperazin-1-yl]ethanol
CID 47520543
2-[4-(difluoromethoxy)anilino]benzoic acid
CID 2398458
3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid
CID 131290834
(1S,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]propan-1-ol
CID 28743825
N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 16581720
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[4-(difluoromethoxy)phenyl]methanamine
CID 105041901
[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]methanol
CID 47524579
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 54920730

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid?
The IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid (CID 166161887) is 1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid.
What is the SMILES notation for 1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid?
The canonical SMILES for 1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid is CC#Cc1ccc(C(=O)O)c2c1cnn2C(C)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid?
The InChIKey is CBMZVGPPPSYNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3/c1-3-4-14-7-10-16(19(25)26)18-17(14)11-23-24(18)12(2)13-5-8-15(9-6-13)27-20(21)22/h5-12,20H,1-2H3,(H,25,26).
What are the key properties of 1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid?
1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid has a molecular weight of 370.36 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-prop-1-ynylindazole-7-carboxylic acid is sourced from PubChem (CID 166161887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).