2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide

C18H23N5O2 — CID 99636299

IUPAC2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide
SMILESCc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)C(=O)Nc1cccnc1
InChIInChI=1S/C18H23N5O2/c1-12-16(13(2)22-21-12)15-8-4-3-5-10-23(15)18(25)17(24)20-14-7-6-9-19-11-14/h6-7,9,11,15H,3-5,8,10H2,1-2H3,(H,20,24)(H,21,22)/t15-/m0/s1
InChIKeyJJYXUJIRUJDFGC-HNNXBMFYSA-N
MW341.42 g/mol
LogP2.50
Rot. Bonds2

About 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide

2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide (PubChem CID 99636299) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide
PubChem CID99636299
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide
SMILESCc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)C(=O)Nc1cccnc1
InChIInChI=1S/C18H23N5O2/c1-12-16(13(2)22-21-12)15-8-4-3-5-10-23(15)18(25)17(24)20-14-7-6-9-19-11-14/h6-7,9,11,15H,3-5,8,10H2,1-2H3,(H,20,24)(H,21,22)/t15-/m0/s1
InChIKeyJJYXUJIRUJDFGC-HNNXBMFYSA-N
XLogP2.50
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-pyridin-2-ylazepane-1-carboxamide
CID 97158690
N-(5-methyl-3-pyridinyl)-2-oxo-2-(2-pyridin-2-ylpiperidin-1-yl)acetamide
CID 177382923
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(triazol-1-yl)phenyl]azepane-1-carboxamide
CID 86771220
[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 75499342
N-(6-amino-5-methyl-3-pyridinyl)-2-oxo-2-[(2R)-2-pyridin-3-ylpiperidin-1-yl]acetamide
CID 164750958
N-(5-methyl-3-pyridinyl)-2-oxo-2-(2-pyridin-4-ylpiperidin-1-yl)acetamide
CID 177382925
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide
CID 98574717
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide
CID 75501107
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide
CID 98574743
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(6-methylquinolin-8-yl)pyrrolidine-1-carboxamide
CID 97333945
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1-carboxamide
CID 84598369
tert-butyl (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 99978628

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide (CID 99636299) is 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide is Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)C(=O)Nc1cccnc1.
What is the InChIKey of 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide?
The InChIKey is JJYXUJIRUJDFGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-16(13(2)22-21-12)15-8-4-3-5-10-23(15)18(25)17(24)20-14-7-6-9-19-11-14/h6-7,9,11,15H,3-5,8,10H2,1-2H3,(H,20,24)(H,21,22)/t15-/m0/s1.
What are the key properties of 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide?
2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide has a molecular weight of 341.42 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide is sourced from PubChem (CID 99636299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).