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

C13H21N3O2 — CID 165486929

IUPAC4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
SMILESCCCCNC1CCCCn2nc(C(=O)O)cc21
InChIInChI=1S/C13H21N3O2/c1-2-3-7-14-10-6-4-5-8-16-12(10)9-11(15-16)13(17)18/h9-10,14H,2-8H2,1H3,(H,17,18)
InChIKeyTWTOBDKSGYOBOS-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.20
Rot. Bonds5

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

4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid (PubChem CID 165486929) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid.

Molecular Properties

Compound Name4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
PubChem CID165486929
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
SMILESCCCCNC1CCCCn2nc(C(=O)O)cc21
InChIInChI=1S/C13H21N3O2/c1-2-3-7-14-10-6-4-5-8-16-12(10)9-11(15-16)13(17)18/h9-10,14H,2-8H2,1H3,(H,17,18)
InChIKeyTWTOBDKSGYOBOS-UHFFFAOYSA-N
XLogP2.20
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
CID 165476080
4-(diethylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
CID 165476081
4-[ethyl(methyl)amino]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
CID 165476083
4-[(1-ethylimidazol-2-yl)methylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 136570516
4-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 165457908
4-[(4,4-difluoropiperidine-1-carbonyl)amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 166273794
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
3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166422330
1-[(2S)-2-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 146636792
1-(5-cyclopentyl-1-ethylpyrazol-3-yl)ethanone
CID 105459511
5-cyclopentyl-1-(3-fluorophenyl)pyrazole-3-carboxylic acid
CID 82093610

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
The IUPAC name of 4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid (CID 165486929) is 4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid.
What is the SMILES notation for 4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
The canonical SMILES for 4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid is CCCCNC1CCCCn2nc(C(=O)O)cc21.
What is the InChIKey of 4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
The InChIKey is TWTOBDKSGYOBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-3-7-14-10-6-4-5-8-16-12(10)9-11(15-16)13(17)18/h9-10,14H,2-8H2,1H3,(H,17,18).
What are the key properties of 4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid?
4-(butylamino)-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 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid is sourced from PubChem (CID 165486929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).