1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine

C20H16N6 — CID 175956132

IUPAC1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine
SMILESNc1ccc(C#Cc2c(-n3nc(N)c4ccccc43)ccnc2N)cc1
InChIInChI=1S/C20H16N6/c21-14-8-5-13(6-9-14)7-10-16-18(11-12-24-19(16)22)26-17-4-2-1-3-15(17)20(23)25-26/h1-6,8-9,11-12H,21H2,(H2,22,24)(H2,23,25)
InChIKeyWIORJOHMOVSOOM-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.57
Rot. Bonds1

About 1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine

1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine (PubChem CID 175956132) has the molecular formula C20H16N6 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine.

Molecular Properties

Compound Name1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine
PubChem CID175956132
Molecular FormulaC20H16N6
Molecular Weight340.39 g/mol
Exact Mass340.14
IUPAC Name1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine
SMILESNc1ccc(C#Cc2c(-n3nc(N)c4ccccc43)ccnc2N)cc1
InChIInChI=1S/C20H16N6/c21-14-8-5-13(6-9-14)7-10-16-18(11-12-24-19(16)22)26-17-4-2-1-3-15(17)20(23)25-26/h1-6,8-9,11-12H,21H2,(H2,22,24)(H2,23,25)
InChIKeyWIORJOHMOVSOOM-UHFFFAOYSA-N
XLogP2.57
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-3-(2-phenylethynyl)-4-pyridinyl]indazol-3-amine
CID 175956127
4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline
CID 102364954
1-(2,5-dichloropyrimidin-4-yl)indazol-3-amine
CID 130205746
1-(3-phenylpropyl)indazol-3-amine
CID 62687133
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 118687647
1-[(3,5-dimethylphenyl)methyl]indazol-3-amine
CID 62685871
2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol
CID 135508020
2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile
CID 121303121
4-[2-(4-chlorophenyl)ethynyl]aniline
CID 10609365
1-(2-pyrazol-1-ylethyl)indazol-3-amine
CID 62687152
1-(1-methylsulfanylethyl)pyrrolo[3,2-c]pyridin-4-amine
CID 170308354

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine?
The IUPAC name of 1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine (CID 175956132) is 1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine.
What is the SMILES notation for 1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine?
The canonical SMILES for 1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine is Nc1ccc(C#Cc2c(-n3nc(N)c4ccccc43)ccnc2N)cc1.
What is the InChIKey of 1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine?
The InChIKey is WIORJOHMOVSOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6/c21-14-8-5-13(6-9-14)7-10-16-18(11-12-24-19(16)22)26-17-4-2-1-3-15(17)20(23)25-26/h1-6,8-9,11-12H,21H2,(H2,22,24)(H2,23,25).
What are the key properties of 1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine?
1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine has a molecular weight of 340.39 g/mol, XLogP of 2.57, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[2-(4-aminophenyl)ethynyl]-4-pyridinyl]indazol-3-amine is sourced from PubChem (CID 175956132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).