2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one

C11H11N3O — CID 10750582

IUPAC2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one
SMILESCNc1ccccc(-c2ccn[nH]2)c1=O
InChIInChI=1S/C11H11N3O/c1-12-10-5-3-2-4-8(11(10)15)9-6-7-13-14-9/h2-7H,1H3,(H,12,15)(H,13,14)
InChIKeyYHVVBFQVPVUQEI-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.48
Rot. Bonds2

About 2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one

2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one (PubChem CID 10750582) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one
PubChem CID10750582
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one
SMILESCNc1ccccc(-c2ccn[nH]2)c1=O
InChIInChI=1S/C11H11N3O/c1-12-10-5-3-2-4-8(11(10)15)9-6-7-13-14-9/h2-7H,1H3,(H,12,15)(H,13,14)
InChIKeyYHVVBFQVPVUQEI-UHFFFAOYSA-N
XLogP1.48
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one (CID 10750582) is 2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one is CNc1ccccc(-c2ccn[nH]2)c1=O.
What is the InChIKey of 2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is YHVVBFQVPVUQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-12-10-5-3-2-4-8(11(10)15)9-6-7-13-14-9/h2-7H,1H3,(H,12,15)(H,13,14).
What are the key properties of 2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one?
2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 201.23 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-7-(1H-pyrazol-5-yl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10750582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).