2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

C21H33N5O3 — CID 110268942

IUPAC2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCCC(c2cc(C(=O)N3CCOCC3)n[nH]2)C1
InChIInChI=1S/C21H33N5O3/c27-20(16-24-7-3-1-2-4-8-24)26-9-5-6-17(15-26)18-14-19(23-22-18)21(28)25-10-12-29-13-11-25/h14,17H,1-13,15-16H2,(H,22,23)
InChIKeyLMWZZIKNMPKBTP-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.46
Rot. Bonds4

About 2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 110268942) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID110268942
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCCC(c2cc(C(=O)N3CCOCC3)n[nH]2)C1
InChIInChI=1S/C21H33N5O3/c27-20(16-24-7-3-1-2-4-8-24)26-9-5-6-17(15-26)18-14-19(23-22-18)21(28)25-10-12-29-13-11-25/h14,17H,1-13,15-16H2,(H,22,23)
InChIKeyLMWZZIKNMPKBTP-UHFFFAOYSA-N
XLogP1.46
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110268882
[5-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-1H-pyrazol-3-yl]-morpholin-4-ylmethanone
CID 95840400
1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 110253971
1-[(3S)-3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 95840549
(4-fluorophenyl)-[(3R)-3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95840496
2-(2-methyl-1,3-thiazol-4-yl)-1-[(3R)-3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 95840526
morpholin-4-yl-(5-piperidin-4-yl-1H-pyrazol-3-yl)methanone
CID 119106388
[5-[1-[[2-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]-1H-pyrazol-3-yl]-morpholin-4-ylmethanone
CID 110268922
1-[2-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 110268834
2-morpholin-4-yl-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 90650699
morpholin-4-yl-(5-piperidin-2-yl-1H-pyrazol-3-yl)methanone
CID 110085527
[2-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110268862

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 110268942) is 2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is O=C(CN1CCCCCC1)N1CCCC(c2cc(C(=O)N3CCOCC3)n[nH]2)C1.
What is the InChIKey of 2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is LMWZZIKNMPKBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c27-20(16-24-7-3-1-2-4-8-24)26-9-5-6-17(15-26)18-14-19(23-22-18)21(28)25-10-12-29-13-11-25/h14,17H,1-13,15-16H2,(H,22,23).
What are the key properties of 2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 403.53 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110268942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).