1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione

C21H25ClN4O3 — CID 90540603

IUPAC1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESCn1nc(C2CCN(C(=O)CCC(=O)c3ccc(Cl)cc3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C21H25ClN4O3/c1-24-21(29)26(17-6-7-17)20(23-24)15-10-12-25(13-11-15)19(28)9-8-18(27)14-2-4-16(22)5-3-14/h2-5,15,17H,6-13H2,1H3
InChIKeyCHYQUKJBUYFLBK-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.94
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione

1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 90540603) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione
PubChem CID90540603
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESCn1nc(C2CCN(C(=O)CCC(=O)c3ccc(Cl)cc3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C21H25ClN4O3/c1-24-21(29)26(17-6-7-17)20(23-24)15-10-12-25(13-11-15)19(28)9-8-18(27)14-2-4-16(22)5-3-14/h2-5,15,17H,6-13H2,1H3
InChIKeyCHYQUKJBUYFLBK-UHFFFAOYSA-N
XLogP2.94
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-2-methyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540706
4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540707
5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 90540721
ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate
CID 121114843
5-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 73167665
4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 90540662
1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119545582
1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
CID 18456239
1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione
CID 21108281
1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121115659
4-cyclopentyl-5-[1-[2-(4-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121118087
1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione
CID 90539805

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione (CID 90540603) is 1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione is Cn1nc(C2CCN(C(=O)CCC(=O)c3ccc(Cl)cc3)CC2)n(C2CC2)c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is CHYQUKJBUYFLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-24-21(29)26(17-6-7-17)20(23-24)15-10-12-25(13-11-15)19(28)9-8-18(27)14-2-4-16(22)5-3-14/h2-5,15,17H,6-13H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione?
1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 416.91 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 90540603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).