ethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one

C24H43N3O2 — CID 177358601

IUPACethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one
SMILESCC.CCCCCCCCCCC(=O)N1CCC(n2cc(C(=O)CC)cn2)CC1
InChIInChI=1S/C22H37N3O2.C2H6/c1-3-5-6-7-8-9-10-11-12-22(27)24-15-13-20(14-16-24)25-18-19(17-23-25)21(26)4-2;1-2/h17-18,20H,3-16H2,1-2H3;1-2H3
InChIKeySLNFEQFLCUGTJU-UHFFFAOYSA-N
MW405.63 g/mol
LogP6.20
Rot. Bonds12

About ethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one

ethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one (PubChem CID 177358601) has the molecular formula C24H43N3O2 and a molecular weight of 405.63 g/mol. Its IUPAC name is ethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one.

Molecular Properties

Compound Nameethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one
PubChem CID177358601
Molecular FormulaC24H43N3O2
Molecular Weight405.63 g/mol
Exact Mass405.34
IUPAC Nameethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one
SMILESCC.CCCCCCCCCCC(=O)N1CCC(n2cc(C(=O)CC)cn2)CC1
InChIInChI=1S/C22H37N3O2.C2H6/c1-3-5-6-7-8-9-10-11-12-22(27)24-15-13-20(14-16-24)25-18-19(17-23-25)21(26)4-2;1-2/h17-18,20H,3-16H2,1-2H3;1-2H3
InChIKeySLNFEQFLCUGTJU-UHFFFAOYSA-N
XLogP6.20
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
1-(4-methylpiperidin-1-yl)tetradecan-1-one
CID 10425459
1-[4-(bromomethyl)piperidin-1-yl]nonan-1-one
CID 80677529
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(4-ethylpiperidin-1-yl)octan-1-one
CID 166490088
1-(4-aminopiperidin-1-yl)nonan-1-one
CID 65449656
1-(4-bromopiperidin-1-yl)decan-1-one
CID 80661862
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
1-[1-[3-(3-ethoxyphenyl)propanoyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 138038164
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
1-[4-(methylamino)piperidin-1-yl]hexan-1-one
CID 60818219
1-[1-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 129469400

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one?
The IUPAC name of ethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one (CID 177358601) is ethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one.
What is the SMILES notation for ethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one?
The canonical SMILES for ethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one is CC.CCCCCCCCCCC(=O)N1CCC(n2cc(C(=O)CC)cn2)CC1.
What is the InChIKey of ethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one?
The InChIKey is SLNFEQFLCUGTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2.C2H6/c1-3-5-6-7-8-9-10-11-12-22(27)24-15-13-20(14-16-24)25-18-19(17-23-25)21(26)4-2;1-2/h17-18,20H,3-16H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one?
ethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one has a molecular weight of 405.63 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(4-propanoylpyrazol-1-yl)piperidin-1-yl]undecan-1-one is sourced from PubChem (CID 177358601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).