methyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate

C13H18N4O2 — CID 107489722

IUPACmethyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc2[nH]ncc2cc1N)C(C)C
InChIInChI=1S/C13H18N4O2/c1-7(2)12(13(18)19-3)16-11-5-10-8(4-9(11)14)6-15-17-10/h4-7,12,16H,14H2,1-3H3,(H,15,17)
InChIKeyNHDPNJKBRQDVAL-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.75
Rot. Bonds4

About methyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate

methyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate (PubChem CID 107489722) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate
PubChem CID107489722
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Namemethyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc2[nH]ncc2cc1N)C(C)C
InChIInChI=1S/C13H18N4O2/c1-7(2)12(13(18)19-3)16-11-5-10-8(4-9(11)14)6-15-17-10/h4-7,12,16H,14H2,1-3H3,(H,15,17)
InChIKeyNHDPNJKBRQDVAL-UHFFFAOYSA-N
XLogP1.75
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-[1-(1H-pyrazol-4-yl)ethyl]-1H-indazole-5,6-diamine
CID 114159574
2-[(5-amino-1H-indazol-6-yl)amino]-N-tert-butylpropanamide
CID 107490904
3-[(5-amino-1H-indazol-6-yl)amino]-4-methylpentan-1-ol
CID 114176711
6-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-indazole-5,6-diamine
CID 107489454
methyl 3-methyl-2-[(6-oxo-1H-pyridazin-4-yl)amino]butanoate
CID 114392106
6-N-(1-pyrrolidin-1-ylpropan-2-yl)-1H-indazole-5,6-diamine
CID 107489402
3-[(5-amino-1H-indazol-6-yl)amino]-N-propan-2-ylpropanamide
CID 107490922
6-N-tert-butyl-1H-indazole-5,6-diamine
CID 107488480
6-N-[1-(5-chlorothiophen-2-yl)ethyl]-1H-indazole-5,6-diamine
CID 107489383
methyl 2-(1H-indazol-6-yl)propanoate
CID 70809324
6-N-[5-(diethylamino)pentan-2-yl]-1H-indazole-5,6-diamine
CID 107488380
6-N-(4-propan-2-yloxyphenyl)-1H-indazole-5,6-diamine
CID 107488738

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate (CID 107489722) is methyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1cc2[nH]ncc2cc1N)C(C)C.
What is the InChIKey of methyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate?
The InChIKey is NHDPNJKBRQDVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-7(2)12(13(18)19-3)16-11-5-10-8(4-9(11)14)6-15-17-10/h4-7,12,16H,14H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate?
methyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate has a molecular weight of 262.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-1H-indazol-6-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 107489722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).