methyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate

C21H22N4O5 — CID 159782100

IUPACmethyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate
SMILESCCc1ccc2[nH]nc(C(=O)OC)c2c1.COC(=O)c1n[nH]c2ccc(CO)cc12
InChIInChI=1S/C11H12N2O2.C10H10N2O3/c1-3-7-4-5-9-8(6-7)10(13-12-9)11(14)15-2;1-15-10(14)9-7-4-6(5-13)2-3-8(7)11-12-9/h4-6H,3H2,1-2H3,(H,12,13);2-4,13H,5H2,1H3,(H,11,12)
InChIKeyNHMIGXMELOICLW-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.75
Rot. Bonds4

About methyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate

methyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate (PubChem CID 159782100) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate
PubChem CID159782100
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Namemethyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate
SMILESCCc1ccc2[nH]nc(C(=O)OC)c2c1.COC(=O)c1n[nH]c2ccc(CO)cc12
InChIInChI=1S/C11H12N2O2.C10H10N2O3/c1-3-7-4-5-9-8(6-7)10(13-12-9)11(14)15-2;1-15-10(14)9-7-4-6(5-13)2-3-8(7)11-12-9/h4-6H,3H2,1-2H3,(H,12,13);2-4,13H,5H2,1H3,(H,11,12)
InChIKeyNHMIGXMELOICLW-UHFFFAOYSA-N
XLogP2.75
TPSA130.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1H-indazole-3-carboxylate
CID 657476
ethyl 1H-indazole-3-carboxylate
CID 78251
[2-(4-ethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2116799
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2638049
ethyl 3-(1H-indazol-3-yl)benzoate
CID 44451630
5-Methylindazole-3-carboxylic acid
CID 192738
methyl 3-formyl-1H-indazole-5-carboxylate
CID 27274683
5-(4-methoxyphenyl)-1H-indazole-3-carboxylic acid
CID 134149170
cyclohexylmethyl 1H-indazole-3-carboxylate
CID 16275517
ethyl 3-(4-fluorophenyl)-1H-indazole-5-carboxylate
CID 22479944
4-(5-methyl-1H-indazol-3-yl)benzoic acid
CID 155410650
Methyl 6-amino-1H-indazole-3-carboxylate
CID 27274681

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate?
The IUPAC name of methyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate (CID 159782100) is methyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate is CCc1ccc2[nH]nc(C(=O)OC)c2c1.COC(=O)c1n[nH]c2ccc(CO)cc12.
What is the InChIKey of methyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate?
The InChIKey is NHMIGXMELOICLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C10H10N2O3/c1-3-7-4-5-9-8(6-7)10(13-12-9)11(14)15-2;1-15-10(14)9-7-4-6(5-13)2-3-8(7)11-12-9/h4-6H,3H2,1-2H3,(H,12,13);2-4,13H,5H2,1H3,(H,11,12).
What are the key properties of methyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate?
methyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1H-indazole-3-carboxylate;methyl 5-(hydroxymethyl)-1H-indazole-3-carboxylate is sourced from PubChem (CID 159782100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).