3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione

C19H16ClN5O2 — CID 57475513

IUPAC3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESNc1n[nH]c2ccc(Nc3c(NCCc4cccc(Cl)c4)c(=O)c3=O)cc12
InChIInChI=1S/C19H16ClN5O2/c20-11-3-1-2-10(8-11)6-7-22-15-16(18(27)17(15)26)23-12-4-5-14-13(9-12)19(21)25-24-14/h1-5,8-9,22-23H,6-7H2,(H3,21,24,25)
InChIKeyQQEVKTFEKUWHCK-UHFFFAOYSA-N
MW381.82 g/mol
LogP2.79
Rot. Bonds6

About 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione

3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 57475513) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID57475513
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Name3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESNc1n[nH]c2ccc(Nc3c(NCCc4cccc(Cl)c4)c(=O)c3=O)cc12
InChIInChI=1S/C19H16ClN5O2/c20-11-3-1-2-10(8-11)6-7-22-15-16(18(27)17(15)26)23-12-4-5-14-13(9-12)19(21)25-24-14/h1-5,8-9,22-23H,6-7H2,(H3,21,24,25)
InChIKeyQQEVKTFEKUWHCK-UHFFFAOYSA-N
XLogP2.79
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 170609376
3-(3-amino-1H-indazol-5-yl)-N-[(3-chlorophenyl)methyl]propanamide
CID 58985468
3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 123529694
3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 170609356
3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 170609362
2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide
CID 11951472
N-(3-amino-1H-indazol-5-yl)-2,5-dichlorobenzamide
CID 155557901
3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 87658273
5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 10027202
6-[(3-chlorophenyl)methoxy]-1H-indazol-3-amine
CID 126696122
4-N-(3-chlorophenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;4-N-[2-(3-chlorophenyl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;4-N-[(4-chlorophenyl)methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;2-N-[(3,4-dichlorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine;2-N-(3,4-dichlorophenyl)-1,3,5-triazine-2,4,6-triamine
CID 158369426
1-(3-amino-1H-indazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
CID 25009850

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione (CID 57475513) is 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione is Nc1n[nH]c2ccc(Nc3c(NCCc4cccc(Cl)c4)c(=O)c3=O)cc12.
What is the InChIKey of 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is QQEVKTFEKUWHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c20-11-3-1-2-10(8-11)6-7-22-15-16(18(27)17(15)26)23-12-4-5-14-13(9-12)19(21)25-24-14/h1-5,8-9,22-23H,6-7H2,(H3,21,24,25).
What are the key properties of 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione?
3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 381.82 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 57475513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).