[1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

C18H17N3O3 — CID 16525542

IUPAC[1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2n[nH]c3ccccc23)cc1
InChIInChI=1S/C18H17N3O3/c1-11-7-9-13(10-8-11)19-17(22)12(2)24-18(23)16-14-5-3-4-6-15(14)20-21-16/h3-10,12H,1-2H3,(H,19,22)(H,20,21)
InChIKeyQXLFRZCYGGQSEN-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.06
Rot. Bonds4

About [1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

[1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (PubChem CID 16525542) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is [1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
PubChem CID16525542
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name[1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2n[nH]c3ccccc23)cc1
InChIInChI=1S/C18H17N3O3/c1-11-7-9-13(10-8-11)19-17(22)12(2)24-18(23)16-14-5-3-4-6-15(14)20-21-16/h3-10,12H,1-2H3,(H,19,22)(H,20,21)
InChIKeyQXLFRZCYGGQSEN-UHFFFAOYSA-N
XLogP3.06
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1H-indazole-3-carboxylate
CID 657476
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2085783
[2-(methylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2096530
[2-oxo-2-(propylamino)ethyl] 1H-indazole-3-carboxylate
CID 2117945
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2425270
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 42601208
1H-indazol-3-yl-[2-[6-methyl-4-(methylamino)-2-pyridinyl]morpholin-4-yl]methanone
CID 91800747
ethyl 1H-indazole-3-carboxylate
CID 78251
6-fluoro-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1H-indazole-3-carboxamide
CID 71112268
6-fluoro-1H-indazole-3-carboxylic acid ((R)-2-fluoro-4-morpholin-2-yl-phenyl)-amide
CID 71112455
[2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2116799
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2117922

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (CID 16525542) is [1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The canonical SMILES for [1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)c2n[nH]c3ccccc23)cc1.
What is the InChIKey of [1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The InChIKey is QXLFRZCYGGQSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-7-9-13(10-8-11)19-17(22)12(2)24-18(23)16-14-5-3-4-6-15(14)20-21-16/h3-10,12H,1-2H3,(H,19,22)(H,20,21).
What are the key properties of [1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
[1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 16525542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).