4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid

C13H21N3O2 — CID 165476081

IUPAC4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
SMILESCCN(CC)C1CCCCn2nc(C(=O)O)cc21
InChIInChI=1S/C13H21N3O2/c1-3-15(4-2)11-7-5-6-8-16-12(11)9-10(14-16)13(17)18/h9,11H,3-8H2,1-2H3,(H,17,18)
InChIKeyQBSHTXLQFCJILE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.15
Rot. Bonds4

About 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid

4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid (PubChem CID 165476081) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid.

Molecular Properties

Compound Name4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
PubChem CID165476081
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
SMILESCCN(CC)C1CCCCn2nc(C(=O)O)cc21
InChIInChI=1S/C13H21N3O2/c1-3-15(4-2)11-7-5-6-8-16-12(11)9-10(14-16)13(17)18/h9,11H,3-8H2,1-2H3,(H,17,18)
InChIKeyQBSHTXLQFCJILE-UHFFFAOYSA-N
XLogP2.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
CID 165476083
4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
CID 165486929
4-(2-hydroxyethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
CID 165476080
4-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 142375283
methyl 4-amino-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate;hydrochloride
CID 119099129
4-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 165457908
4-[(1-ethylimidazol-2-yl)methylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 136570516
1-(4-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)ethanone
CID 20744113
1-(5-cyclopentyl-1-ethylpyrazol-3-yl)ethanone
CID 105459511
4-[[cyclopropyl(ethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63883028
5-(cycloheptylmethyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 167939554
4-amino-N-(2H-benzotriazol-5-ylmethyl)-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 166361874

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
The IUPAC name of 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid (CID 165476081) is 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid.
What is the SMILES notation for 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
The canonical SMILES for 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid is CCN(CC)C1CCCCn2nc(C(=O)O)cc21.
What is the InChIKey of 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
The InChIKey is QBSHTXLQFCJILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-15(4-2)11-7-5-6-8-16-12(11)9-10(14-16)13(17)18/h9,11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid is sourced from PubChem (CID 165476081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).