methyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate

C14H17N3O3 — CID 39491409

IUPACmethyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cccc2cn[nH]c12
InChIInChI=1S/C14H17N3O3/c1-17(8-4-7-12(18)20-2)14(19)11-6-3-5-10-9-15-16-13(10)11/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,16)
InChIKeyDOSIRILBBWYGCM-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.59
Rot. Bonds5

About methyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate

methyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate (PubChem CID 39491409) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate
PubChem CID39491409
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cccc2cn[nH]c12
InChIInChI=1S/C14H17N3O3/c1-17(8-4-7-12(18)20-2)14(19)11-6-3-5-10-9-15-16-13(10)11/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,16)
InChIKeyDOSIRILBBWYGCM-UHFFFAOYSA-N
XLogP1.59
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate?
The IUPAC name of methyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate (CID 39491409) is methyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate.
What is the SMILES notation for methyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate?
The canonical SMILES for methyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate is COC(=O)CCCN(C)C(=O)c1cccc2cn[nH]c12.
What is the InChIKey of methyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate?
The InChIKey is DOSIRILBBWYGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17(8-4-7-12(18)20-2)14(19)11-6-3-5-10-9-15-16-13(10)11/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate?
methyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate has a molecular weight of 275.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1H-indazole-7-carbonyl(methyl)amino]butanoate is sourced from PubChem (CID 39491409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).