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

C12H19N3O2 — CID 165476083

IUPAC4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
SMILESCCN(C)C1CCCCn2nc(C(=O)O)cc21
InChIInChI=1S/C12H19N3O2/c1-3-14(2)10-6-4-5-7-15-11(10)8-9(13-15)12(16)17/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyKYSKBBHUQJXUAI-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.76
Rot. Bonds3

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

4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid (PubChem CID 165476083) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
PubChem CID165476083
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
SMILESCCN(C)C1CCCCn2nc(C(=O)O)cc21
InChIInChI=1S/C12H19N3O2/c1-3-14(2)10-6-4-5-7-15-11(10)8-9(13-15)12(16)17/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyKYSKBBHUQJXUAI-UHFFFAOYSA-N
XLogP1.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
CID 165476081
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
4-amino-N-(2H-benzotriazol-5-ylmethyl)-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 166361874
6-[cyclopentylmethyl(methyl)amino]pyridazine-3-carboxylic acid
CID 63657564
5-(cycloheptylmethyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 167939554
1-(5-cyclopentyl-1-ethylpyrazol-3-yl)ethanone
CID 105459511

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
The IUPAC name of 4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid (CID 165476083) is 4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid.
What is the SMILES notation for 4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
The canonical SMILES for 4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid is CCN(C)C1CCCCn2nc(C(=O)O)cc21.
What is the InChIKey of 4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
The InChIKey is KYSKBBHUQJXUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-14(2)10-6-4-5-7-15-11(10)8-9(13-15)12(16)17/h8,10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid is sourced from PubChem (CID 165476083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).