3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione

C15H14N4O2 — CID 87658273

IUPAC3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccccc2)c(Nc2ccn[nH]2)c1=O
InChIInChI=1S/C15H14N4O2/c20-14-12(16-8-6-10-4-2-1-3-5-10)13(15(14)21)18-11-7-9-17-19-11/h1-5,7,9,16H,6,8H2,(H2,17,18,19)
InChIKeyRUWADOWNRHAYBH-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.40
Rot. Bonds6

About 3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione

3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87658273) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID87658273
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccccc2)c(Nc2ccn[nH]2)c1=O
InChIInChI=1S/C15H14N4O2/c20-14-12(16-8-6-10-4-2-1-3-5-10)13(15(14)21)18-11-7-9-17-19-11/h1-5,7,9,16H,6,8H2,(H2,17,18,19)
InChIKeyRUWADOWNRHAYBH-UHFFFAOYSA-N
XLogP1.40
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
CID 87660171
3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 170609362
3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 170609356
3-[2-(4-iodophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659932
3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87660002
N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide
CID 87660609
3-[2-(3-hydroxyphenyl)ethylamino]-4-(1H-indazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 123529694
3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 57475513
N-(2-methyl-4-phenylbutan-2-yl)-1H-pyrazole-5-sulfonamide
CID 102693365
4-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one
CID 135527667
2-(1H-pyrazol-5-ylamino)acetic acid
CID 19590120
N-(2-phenylethyl)-1H-imidazol-5-amine
CID 23213470

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione (CID 87658273) is 3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCc2ccccc2)c(Nc2ccn[nH]2)c1=O.
What is the InChIKey of 3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is RUWADOWNRHAYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c20-14-12(16-8-6-10-4-2-1-3-5-10)13(15(14)21)18-11-7-9-17-19-11/h1-5,7,9,16H,6,8H2,(H2,17,18,19).
What are the key properties of 3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione?
3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 282.30 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethylamino)-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87658273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).