1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one

C18H28N4O2 — CID 90649286

IUPAC1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one
SMILESCc1cn[nH]c1C1CCN(C(=O)CCN2CCCCCC2=O)CC1
InChIInChI=1S/C18H28N4O2/c1-14-13-19-20-18(14)15-6-10-22(11-7-15)17(24)8-12-21-9-4-2-3-5-16(21)23/h13,15H,2-12H2,1H3,(H,19,20)
InChIKeyJQMUQTIMUZPPHS-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.22
Rot. Bonds4

About 1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one

1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one (PubChem CID 90649286) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one
PubChem CID90649286
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one
SMILESCc1cn[nH]c1C1CCN(C(=O)CCN2CCCCCC2=O)CC1
InChIInChI=1S/C18H28N4O2/c1-14-13-19-20-18(14)15-6-10-22(11-7-15)17(24)8-12-21-9-4-2-3-5-16(21)23/h13,15H,2-12H2,1H3,(H,19,20)
InChIKeyJQMUQTIMUZPPHS-UHFFFAOYSA-N
XLogP2.22
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 127247469
1-[2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]azepan-2-one
CID 56756584
2-methoxy-1-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95817389
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
CID 131898933
1-[2-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 124974089
1-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 70708600
(5-methyl-1H-imidazol-2-yl)-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 77087187
3-amino-1-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 171687293
1-[3-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]piperidin-2-one
CID 137345408
1-[2-[(3R)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 124990216
1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one
CID 138807961
2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124984897

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one?
The IUPAC name of 1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one (CID 90649286) is 1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one.
What is the SMILES notation for 1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one?
The canonical SMILES for 1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one is Cc1cn[nH]c1C1CCN(C(=O)CCN2CCCCCC2=O)CC1.
What is the InChIKey of 1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one?
The InChIKey is JQMUQTIMUZPPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14-13-19-20-18(14)15-6-10-22(11-7-15)17(24)8-12-21-9-4-2-3-5-16(21)23/h13,15H,2-12H2,1H3,(H,19,20).
What are the key properties of 1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one?
1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one has a molecular weight of 332.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one is sourced from PubChem (CID 90649286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).