(3,5-diaminoindazol-1-yl)-methylborinic acid

C8H11BN4O — CID 23570821

IUPAC(3,5-diaminoindazol-1-yl)-methylborinic acid
SMILESCB(O)n1nc(N)c2cc(N)ccc21
InChIInChI=1S/C8H11BN4O/c1-9(14)13-7-3-2-5(10)4-6(7)8(11)12-13/h2-4,14H,10H2,1H3,(H2,11,12)
InChIKeyLKISMYPSUCXEEY-UHFFFAOYSA-N
MW190.02 g/mol
LogP0.16
Rot. Bonds1

About (3,5-diaminoindazol-1-yl)-methylborinic acid

(3,5-diaminoindazol-1-yl)-methylborinic acid (PubChem CID 23570821) has the molecular formula C8H11BN4O and a molecular weight of 190.02 g/mol. Its IUPAC name is (3,5-diaminoindazol-1-yl)-methylborinic acid.

Molecular Properties

Compound Name(3,5-diaminoindazol-1-yl)-methylborinic acid
PubChem CID23570821
Molecular FormulaC8H11BN4O
Molecular Weight190.02 g/mol
Exact Mass190.10
IUPAC Name(3,5-diaminoindazol-1-yl)-methylborinic acid
SMILESCB(O)n1nc(N)c2cc(N)ccc21
InChIInChI=1S/C8H11BN4O/c1-9(14)13-7-3-2-5(10)4-6(7)8(11)12-13/h2-4,14H,10H2,1H3,(H2,11,12)
InChIKeyLKISMYPSUCXEEY-UHFFFAOYSA-N
XLogP0.16
TPSA90.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.02
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-hydroxycarbazole-3,6-diamine
CID 130354547
tert-butyl (3,5-diaminoindazol-1-yl) carbonate
CID 68844686
5-amino-1-methylindazole-3-carboxylic acid
CID 84663060
6-amino-1-methylquinazolin-4-one
CID 130118535
3-ethyl-1-methylindazol-5-amine
CID 68609782
2-(3-aminocarbazol-9-yl)ethanol;hydrochloride
CID 66915381
9-methylidenephosphanylcarbazol-3-amine
CID 163560303
3-cyclobutyl-1-methylindazol-5-amine
CID 105453740
9-pyridin-2-ylcarbazol-3-amine
CID 135208084
9-(methoxymethyl)carbazole-3,6-diamine
CID 174533461
5-(1H-indazol-6-yl)-1-propan-2-ylindazol-3-amine
CID 175967157
acetic acid;9-ethylcarbazol-3-amine
CID 68649355

Frequently Asked Questions

What is the IUPAC name of (3,5-diaminoindazol-1-yl)-methylborinic acid?
The IUPAC name of (3,5-diaminoindazol-1-yl)-methylborinic acid (CID 23570821) is (3,5-diaminoindazol-1-yl)-methylborinic acid.
What is the SMILES notation for (3,5-diaminoindazol-1-yl)-methylborinic acid?
The canonical SMILES for (3,5-diaminoindazol-1-yl)-methylborinic acid is CB(O)n1nc(N)c2cc(N)ccc21.
What is the InChIKey of (3,5-diaminoindazol-1-yl)-methylborinic acid?
The InChIKey is LKISMYPSUCXEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BN4O/c1-9(14)13-7-3-2-5(10)4-6(7)8(11)12-13/h2-4,14H,10H2,1H3,(H2,11,12).
What are the key properties of (3,5-diaminoindazol-1-yl)-methylborinic acid?
(3,5-diaminoindazol-1-yl)-methylborinic acid has a molecular weight of 190.02 g/mol, XLogP of 0.16, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diaminoindazol-1-yl)-methylborinic acid is sourced from PubChem (CID 23570821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).