1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid

C15H23N3O3 — CID 114554477

IUPAC1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid
SMILESCn1nccc1C1C(C(=O)O)CCCC(=O)N1C(C)(C)C
InChIInChI=1S/C15H23N3O3/c1-15(2,3)18-12(19)7-5-6-10(14(20)21)13(18)11-8-9-16-17(11)4/h8-10,13H,5-7H2,1-4H3,(H,20,21)
InChIKeyDKLWKMGULHGTLK-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.97
Rot. Bonds2

About 1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid

1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid (PubChem CID 114554477) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid
PubChem CID114554477
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid
SMILESCn1nccc1C1C(C(=O)O)CCCC(=O)N1C(C)(C)C
InChIInChI=1S/C15H23N3O3/c1-15(2,3)18-12(19)7-5-6-10(14(20)21)13(18)11-8-9-16-17(11)4/h8-10,13H,5-7H2,1-4H3,(H,20,21)
InChIKeyDKLWKMGULHGTLK-UHFFFAOYSA-N
XLogP1.97
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(2R,3R)-1-methyl-2-(1-methyl-1H-pyrazol-5-yl)-6-oxopiperidine-3-carboxylic acid
CID 99713738
rac-(2R,3R)-1-ethyl-2-(1-methyl-1H-pyrazol-5-yl)-6-oxopiperidine-3-carboxylic acid
CID 122155896
(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 124510723
3-Fluoro-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120529804
2-(2-Methylpyrazol-3-yl)cyclobutane-1-carboxylic acid
CID 81008802
2-(1-Methylpyrazol-3-yl)cyclobutane-1-carboxylic acid
CID 103132395
(3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid
CID 122538023
(3S)-3-amino-3-(1-methylpyrazol-3-yl)pentanoic acid
CID 122538037
(3S)-3-amino-3-(2-methylpyrazol-3-yl)butanoic acid
CID 122538078
1-Ethyl-2-(2-propan-2-ylpyrazol-3-yl)cyclopentane-1-carboxylic acid
CID 135353576
3-Amino-3-(1-methylpyrazol-3-yl)butanoic acid
CID 175002567
3-Amino-3-(1-methylpyrazol-3-yl)pentanoic acid
CID 175005076

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid (CID 114554477) is 1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid is Cn1nccc1C1C(C(=O)O)CCCC(=O)N1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid?
The InChIKey is DKLWKMGULHGTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-15(2,3)18-12(19)7-5-6-10(14(20)21)13(18)11-8-9-16-17(11)4/h8-10,13H,5-7H2,1-4H3,(H,20,21).
What are the key properties of 1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid?
1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid is sourced from PubChem (CID 114554477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).