7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C12H15N3O3 — CID 103116926

IUPAC7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1ccc(C(=O)N2C3CCC2C(C(=O)O)C3)n1
InChIInChI=1S/C12H15N3O3/c1-14-5-4-9(13-14)11(16)15-7-2-3-10(15)8(6-7)12(17)18/h4-5,7-8,10H,2-3,6H2,1H3,(H,17,18)
InChIKeyMORRPHPZDUVMES-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.50
Rot. Bonds2

About 7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 103116926) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID103116926
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1ccc(C(=O)N2C3CCC2C(C(=O)O)C3)n1
InChIInChI=1S/C12H15N3O3/c1-14-5-4-9(13-14)11(16)15-7-2-3-10(15)8(6-7)12(17)18/h4-5,7-8,10H,2-3,6H2,1H3,(H,17,18)
InChIKeyMORRPHPZDUVMES-UHFFFAOYSA-N
XLogP0.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106683514
7-(pyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103116928
2-cyclopropyl-3-(1-methylpyrazole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 103116827
(1-methylpyrazol-3-yl)-(2,3,4,6-tetramethylpiperazin-1-yl)methanone
CID 126835685
(3-methylazetidin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 123809651
1-(1-methylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 103116373
(2S)-1-(1-methylpyrazole-3-carbonyl)piperidine-2-carboxylic acid
CID 103116969
7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154743025
7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 107997952
2-ethyl-3-(1-methylpyrazole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 103116824
(1-methylpyrazol-3-yl)-(2-phenylcyclopropyl)methanone
CID 116517051
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone
CID 1219703

Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 103116926) is 7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cn1ccc(C(=O)N2C3CCC2C(C(=O)O)C3)n1.
What is the InChIKey of 7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MORRPHPZDUVMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-14-5-4-9(13-14)11(16)15-7-2-3-10(15)8(6-7)12(17)18/h4-5,7-8,10H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 103116926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).