3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

C16H16N4O2 — CID 25207351

IUPAC3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1cc(Nc2c(N[C@H](C)c3ccccc3)c(=O)c2=O)n[nH]1
InChIInChI=1S/C16H16N4O2/c1-9-8-12(20-19-9)18-14-13(15(21)16(14)22)17-10(2)11-6-4-3-5-7-11/h3-8,10,17H,1-2H3,(H2,18,19,20)/t10-/m1/s1
InChIKeyKLBVDJXJFULOLK-SNVBAGLBSA-N
MW296.33 g/mol
LogP2.23
Rot. Bonds5

About 3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 25207351) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID25207351
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1cc(Nc2c(N[C@H](C)c3ccccc3)c(=O)c2=O)n[nH]1
InChIInChI=1S/C16H16N4O2/c1-9-8-12(20-19-9)18-14-13(15(21)16(14)22)17-10(2)11-6-4-3-5-7-11/h3-8,10,17H,1-2H3,(H2,18,19,20)/t10-/m1/s1
InChIKeyKLBVDJXJFULOLK-SNVBAGLBSA-N
XLogP2.23
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.23
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

5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-phenylethyl]amino]pyridine-3-carbonitrile
CID 122634597
3-[[(1S)-1-phenylethyl]amino]-1H-pyridazin-6-one
CID 121205925
3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 87659261
4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile
CID 10852956
3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 44575124
3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 22550393
3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 25207518
5-methyl-N-[(1R)-1-phenylethyl]-1H-pyrazole-3-carboxamide
CID 167867029
3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98298985
3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione
CID 25207349
6-N-(2,6-dimethylphenyl)-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112859346
3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 19438935

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 25207351) is 3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is Cc1cc(Nc2c(N[C@H](C)c3ccccc3)c(=O)c2=O)n[nH]1.
What is the InChIKey of 3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is KLBVDJXJFULOLK-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-9-8-12(20-19-9)18-14-13(15(21)16(14)22)17-10(2)11-6-4-3-5-7-11/h3-8,10,17H,1-2H3,(H2,18,19,20)/t10-/m1/s1.
What are the key properties of 3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 296.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25207351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).