5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one

C22H26ClN5O3 — CID 90540721

IUPAC5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)C3CC(=O)N(c4ccc(Cl)cc4)C3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C22H26ClN5O3/c1-25-22(31)28(18-6-7-18)20(24-25)14-8-10-26(11-9-14)21(30)15-12-19(29)27(13-15)17-4-2-16(23)3-5-17/h2-5,14-15,18H,6-13H2,1H3
InChIKeyHBJWFFZQBXCNMO-UHFFFAOYSA-N
MW443.94 g/mol
LogP2.33
Rot. Bonds4

About 5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one

5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 90540721) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
PubChem CID90540721
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)C3CC(=O)N(c4ccc(Cl)cc4)C3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C22H26ClN5O3/c1-25-22(31)28(18-6-7-18)20(24-25)14-8-10-26(11-9-14)21(30)15-12-19(29)27(13-15)17-4-2-16(23)3-5-17/h2-5,14-15,18H,6-13H2,1H3
InChIKeyHBJWFFZQBXCNMO-UHFFFAOYSA-N
XLogP2.33
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119563793
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497629
1-(4-chlorophenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 71780419
methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9391181
(4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
CID 7337159
1-(4-chlorophenyl)-4-(3,5-dimethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17082169
1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 71792968
(4R)-1-(4-chlorophenyl)-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-2-one
CID 95985978
1-(4-chlorophenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 108809864
5-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 73167665
1-(4-chlorophenyl)-4-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122336093
1-(4-chlorophenyl)-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one
CID 6471738

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one (CID 90540721) is 5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)C3CC(=O)N(c4ccc(Cl)cc4)C3)CC2)n(C2CC2)c1=O.
What is the InChIKey of 5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is HBJWFFZQBXCNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-25-22(31)28(18-6-7-18)20(24-25)14-8-10-26(11-9-14)21(30)15-12-19(29)27(13-15)17-4-2-16(23)3-5-17/h2-5,14-15,18H,6-13H2,1H3.
What are the key properties of 5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one?
5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 443.94 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).