1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one

C15H23N3O2 — CID 102801589

IUPAC1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1cn(C)nc1C
InChIInChI=1S/C15H23N3O2/c1-11(19)9-13-7-5-4-6-8-18(13)15(20)14-10-17(3)16-12(14)2/h10,13H,4-9H2,1-3H3
InChIKeyCZDRMWPOCZIZNA-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.09
Rot. Bonds3

About 1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one

1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one (PubChem CID 102801589) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one
PubChem CID102801589
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1cn(C)nc1C
InChIInChI=1S/C15H23N3O2/c1-11(19)9-13-7-5-4-6-8-18(13)15(20)14-10-17(3)16-12(14)2/h10,13H,4-9H2,1-3H3
InChIKeyCZDRMWPOCZIZNA-UHFFFAOYSA-N
XLogP2.09
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-ethyl-1-methylpyrazole-4-carbonyl)piperidin-2-yl]propan-2-one
CID 102810537
3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 124677189
1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one
CID 104670553
1-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one
CID 79553133
[2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802319
1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540783
1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one
CID 82772459
1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
CID 81109449
1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 107014985
1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one
CID 79541273
1-[1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79540858
1-[1-(2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549037

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one (CID 102801589) is 1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1C(=O)c1cn(C)nc1C.
What is the InChIKey of 1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one?
The InChIKey is CZDRMWPOCZIZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11(19)9-13-7-5-4-6-8-18(13)15(20)14-10-17(3)16-12(14)2/h10,13H,4-9H2,1-3H3.
What are the key properties of 1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one?
1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one has a molecular weight of 277.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 102801589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).