3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione

C19H16N4O3 — CID 11950956

IUPAC3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCc1cc(Nc2c(NCc3cccc(O)c3)c(=O)c2=O)cc2cn[nH]c12
InChIInChI=1S/C19H16N4O3/c1-10-5-13(7-12-9-21-23-15(10)12)22-17-16(18(25)19(17)26)20-8-11-3-2-4-14(24)6-11/h2-7,9,20,22,24H,8H2,1H3,(H,21,23)
InChIKeyHMIGYOZGDPAJQT-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.53
Rot. Bonds5

About 3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione

3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 11950956) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione
PubChem CID11950956
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCc1cc(Nc2c(NCc3cccc(O)c3)c(=O)c2=O)cc2cn[nH]c12
InChIInChI=1S/C19H16N4O3/c1-10-5-13(7-12-9-21-23-15(10)12)22-17-16(18(25)19(17)26)20-8-11-3-2-4-14(24)6-11/h2-7,9,20,22,24H,8H2,1H3,(H,21,23)
InChIKeyHMIGYOZGDPAJQT-UHFFFAOYSA-N
XLogP2.53
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione (CID 11950956) is 3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione is Cc1cc(Nc2c(NCc3cccc(O)c3)c(=O)c2=O)cc2cn[nH]c12.
What is the InChIKey of 3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is HMIGYOZGDPAJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-10-5-13(7-12-9-21-23-15(10)12)22-17-16(18(25)19(17)26)20-8-11-3-2-4-14(24)6-11/h2-7,9,20,22,24H,8H2,1H3,(H,21,23).
What are the key properties of 3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione?
3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 348.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxyphenyl)methylamino]-4-[(7-methyl-1H-indazol-5-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11950956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).