1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one

C25H33ClN4O4 — CID 110079921

IUPAC1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H33ClN4O4/c26-21-4-1-5-22(18-21)34-20-25(19-24(32)29-14-16-33-17-15-29)7-12-28(13-8-25)23(31)6-2-10-30-11-3-9-27-30/h1,3-5,9,11,18H,2,6-8,10,12-17,19-20H2
InChIKeyDAOTUMDQXOBEID-UHFFFAOYSA-N
MW489.02 g/mol
LogP3.25
Rot. Bonds9

About 1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one

1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 110079921) has the molecular formula C25H33ClN4O4 and a molecular weight of 489.02 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
PubChem CID110079921
Molecular FormulaC25H33ClN4O4
Molecular Weight489.02 g/mol
Exact Mass488.22
IUPAC Name1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H33ClN4O4/c26-21-4-1-5-22(18-21)34-20-25(19-24(32)29-14-16-33-17-15-29)7-12-28(13-8-25)23(31)6-2-10-30-11-3-9-27-30/h1,3-5,9,11,18H,2,6-8,10,12-17,19-20H2
InChIKeyDAOTUMDQXOBEID-UHFFFAOYSA-N
XLogP3.25
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 125012189
2-[1-(3-chlorobenzoyl)-4-[(3-chlorophenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079907
2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079910
5-amino-1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]pentan-1-one
CID 124968059
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079935
1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110079742
2-[4-[(3-chlorophenoxy)methyl]-1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079915
2-[4-[(3-chlorophenoxy)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079902
1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 110080420
1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 110079760
1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 124947561
1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 110079750

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one (CID 110079921) is 1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one is O=C(CCCn1cccn1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
The InChIKey is DAOTUMDQXOBEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4/c26-21-4-1-5-22(18-21)34-20-25(19-24(32)29-14-16-33-17-15-29)7-12-28(13-8-25)23(31)6-2-10-30-11-3-9-27-30/h1,3-5,9,11,18H,2,6-8,10,12-17,19-20H2.
What are the key properties of 1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 489.02 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 110079921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).