3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione

C9H9N3O2 — CID 175694110

IUPAC3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCn1ccc(CNc2cc(=O)c2=O)n1
InChIInChI=1S/C9H9N3O2/c1-12-3-2-6(11-12)5-10-7-4-8(13)9(7)14/h2-4,10H,5H2,1H3
InChIKeyQLAQQALSCVSHDF-UHFFFAOYSA-N
MW191.19 g/mol
LogP-0.37
Rot. Bonds3

About 3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione

3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 175694110) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID175694110
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCn1ccc(CNc2cc(=O)c2=O)n1
InChIInChI=1S/C9H9N3O2/c1-12-3-2-6(11-12)5-10-7-4-8(13)9(7)14/h2-4,10H,5H2,1H3
InChIKeyQLAQQALSCVSHDF-UHFFFAOYSA-N
XLogP-0.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Methyl-1h-pyrazol-1-yl)butan-2-one
CID 59856267
2-methyl-N-(4-oxo-1H-pyridin-3-yl)pyrazole-3-carboxamide
CID 72150225
N-methyl-2-[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]acetamide
CID 132378598
methyl 3-((2-(3-methyl-1H-pyrazol-1-yl)ethyl)amino)propanoate
CID 49651962
N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-beta-alanine
CID 49651965
4-[(2-Ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one
CID 4777488
(3E)-4-{[(1-ethylpyrazol-5-yl)methyl]amino}-1,1,1-trifluoropent-3-en-2-one
CID 6211663
1-(3-methyl-1H-pyrazol-1-yl)acetone
CID 7017707
1-Ethyl-N-methyl-1H-pyrazole-3-carboxamide
CID 17144537
N-[(1-methylpyrazol-3-yl)methyl]propanamide
CID 19330971
N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 19330976
1-Ethyl-N-methyl-1H-pyrazole-5-carboxamide
CID 19475502

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione (CID 175694110) is 3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione is Cn1ccc(CNc2cc(=O)c2=O)n1.
What is the InChIKey of 3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is QLAQQALSCVSHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-12-3-2-6(11-12)5-10-7-4-8(13)9(7)14/h2-4,10H,5H2,1H3.
What are the key properties of 3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione?
3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 191.19 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-3-yl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 175694110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).