[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate

C17H13F2N3O4 — CID 2534537

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H13F2N3O4/c18-17(19)26-11-7-5-10(6-8-11)20-14(23)9-25-16(24)15-12-3-1-2-4-13(12)21-22-15/h1-8,17H,9H2,(H,20,23)(H,21,22)
InChIKeyYNLSUCIKEQNGFS-UHFFFAOYSA-N
MW361.30 g/mol
LogP2.96
Rot. Bonds6

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2534537) has the molecular formula C17H13F2N3O4 and a molecular weight of 361.30 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2534537
Molecular FormulaC17H13F2N3O4
Molecular Weight361.30 g/mol
Exact Mass361.09
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H13F2N3O4/c18-17(19)26-11-7-5-10(6-8-11)20-14(23)9-25-16(24)15-12-3-1-2-4-13(12)21-22-15/h1-8,17H,9H2,(H,20,23)(H,21,22)
InChIKeyYNLSUCIKEQNGFS-UHFFFAOYSA-N
XLogP2.96
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2346483
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2479149
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 5100922
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2523541
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2478469
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785087
[2-(carbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626910
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 9288266
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956451
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2419201
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate
CID 4676467
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 2388111

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2534537) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is YNLSUCIKEQNGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O4/c18-17(19)26-11-7-5-10(6-8-11)20-14(23)9-25-16(24)15-12-3-1-2-4-13(12)21-22-15/h1-8,17H,9H2,(H,20,23)(H,21,22).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 361.30 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2534537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).