4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid

C13H19N3O4 — CID 138808050

IUPAC4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid
SMILESO=C(O)C1COCCN(C(=O)CCCn2cccn2)C1
InChIInChI=1S/C13H19N3O4/c17-12(3-1-5-16-6-2-4-14-16)15-7-8-20-10-11(9-15)13(18)19/h2,4,6,11H,1,3,5,7-10H2,(H,18,19)
InChIKeyWLIBCDWYCVUNFM-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.22
Rot. Bonds5

About 4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid

4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid (PubChem CID 138808050) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid
PubChem CID138808050
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid
SMILESO=C(O)C1COCCN(C(=O)CCCn2cccn2)C1
InChIInChI=1S/C13H19N3O4/c17-12(3-1-5-16-6-2-4-14-16)15-7-8-20-10-11(9-15)13(18)19/h2,4,6,11H,1,3,5,7-10H2,(H,18,19)
InChIKeyWLIBCDWYCVUNFM-UHFFFAOYSA-N
XLogP0.22
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137030359
4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid
CID 138385702
1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one
CID 94393017
1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
CID 176931568
1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119355394
(4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135706
1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 155499716
N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-pyrazol-1-ylbutanamide
CID 91797838
1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one
CID 155994951
1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 95758850
1-[(3R)-3-[2-(3-methylpyrazin-2-yl)ethyl]morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one
CID 125013815
N-benzyl-1-(4-pyrazol-1-ylbutanoyl)piperidine-4-carboxamide
CID 135104743

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid?
The IUPAC name of 4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid (CID 138808050) is 4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid.
What is the SMILES notation for 4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid?
The canonical SMILES for 4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid is O=C(O)C1COCCN(C(=O)CCCn2cccn2)C1.
What is the InChIKey of 4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid?
The InChIKey is WLIBCDWYCVUNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c17-12(3-1-5-16-6-2-4-14-16)15-7-8-20-10-11(9-15)13(18)19/h2,4,6,11H,1,3,5,7-10H2,(H,18,19).
What are the key properties of 4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid?
4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid is sourced from PubChem (CID 138808050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).