[1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate

C25H24ClN5O6 — CID 11318458

IUPAC[1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate
SMILESC#Cc1ccc(NC(=O)N2CC(OC(C)=O)CN2C(=O)Nc2ccc(N3CCOCC3=O)c(Cl)c2)cc1
InChIInChI=1S/C25H24ClN5O6/c1-3-17-4-6-18(7-5-17)27-24(34)30-13-20(37-16(2)32)14-31(30)25(35)28-19-8-9-22(21(26)12-19)29-10-11-36-15-23(29)33/h1,4-9,12,20H,10-11,13-15H2,2H3,(H,27,34)(H,28,35)
InChIKeyQLXZUOQIZNAUNP-UHFFFAOYSA-N
MW525.95 g/mol
LogP2.91
Rot. Bonds4

About [1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate

[1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate (PubChem CID 11318458) has the molecular formula C25H24ClN5O6 and a molecular weight of 525.95 g/mol. Its IUPAC name is [1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate
PubChem CID11318458
Molecular FormulaC25H24ClN5O6
Molecular Weight525.95 g/mol
Exact Mass525.14
IUPAC Name[1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate
SMILESC#Cc1ccc(NC(=O)N2CC(OC(C)=O)CN2C(=O)Nc2ccc(N3CCOCC3=O)c(Cl)c2)cc1
InChIInChI=1S/C25H24ClN5O6/c1-3-17-4-6-18(7-5-17)27-24(34)30-13-20(37-16(2)32)14-31(30)25(35)28-19-8-9-22(21(26)12-19)29-10-11-36-15-23(29)33/h1,4-9,12,20H,10-11,13-15H2,2H3,(H,27,34)(H,28,35)
InChIKeyQLXZUOQIZNAUNP-UHFFFAOYSA-N
XLogP2.91
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.95
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11248225
(2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 10253222
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 66593201
1-amino-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]cyclohexane-1-carboxamide
CID 69053661
N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide
CID 89260569
tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 69054934
(5-chlorothiophen-2-yl) N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 91569108
2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-2-methylpropanamide
CID 11561410
4-(4-ethynylphenyl)morpholin-3-one
CID 119094616
(2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11306939
N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide
CID 87236086
3-N-(4-chlorophenyl)-4-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-1,3-thiazolidine-3,4-dicarboxamide
CID 66593247

Frequently Asked Questions

What is the IUPAC name of [1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate?
The IUPAC name of [1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate (CID 11318458) is [1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate.
What is the SMILES notation for [1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate?
The canonical SMILES for [1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate is C#Cc1ccc(NC(=O)N2CC(OC(C)=O)CN2C(=O)Nc2ccc(N3CCOCC3=O)c(Cl)c2)cc1.
What is the InChIKey of [1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate?
The InChIKey is QLXZUOQIZNAUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O6/c1-3-17-4-6-18(7-5-17)27-24(34)30-13-20(37-16(2)32)14-31(30)25(35)28-19-8-9-22(21(26)12-19)29-10-11-36-15-23(29)33/h1,4-9,12,20H,10-11,13-15H2,2H3,(H,27,34)(H,28,35).
What are the key properties of [1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate?
[1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate has a molecular weight of 525.95 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate is sourced from PubChem (CID 11318458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).