propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate

C21H25ClN6O3 — CID 90960880

IUPACpropan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate
SMILESCC(C)OC(=O)CC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C21H25ClN6O3/c1-14(2)31-19(30)9-10-24-21(25-13-23)28-12-17(27-11-3-4-18(27)29)20(26-28)15-5-7-16(22)8-6-15/h5-8,14,17H,3-4,9-12H2,1-2H3,(H,24,25)
InChIKeyCUYWRINZESFXLU-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.12
Rot. Bonds6

About propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate

propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate (PubChem CID 90960880) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate
PubChem CID90960880
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Namepropan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate
SMILESCC(C)OC(=O)CC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C21H25ClN6O3/c1-14(2)31-19(30)9-10-24-21(25-13-23)28-12-17(27-11-3-4-18(27)29)20(26-28)15-5-7-16(22)8-6-15/h5-8,14,17H,3-4,9-12H2,1-2H3,(H,24,25)
InChIKeyCUYWRINZESFXLU-UHFFFAOYSA-N
XLogP2.12
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate (CID 90960880) is propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate is CC(C)OC(=O)CC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate?
The InChIKey is CUYWRINZESFXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-14(2)31-19(30)9-10-24-21(25-13-23)28-12-17(27-11-3-4-18(27)29)20(26-28)15-5-7-16(22)8-6-15/h5-8,14,17H,3-4,9-12H2,1-2H3,(H,24,25).
What are the key properties of propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate?
propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate has a molecular weight of 444.92 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-(cyanoamino)methylidene]amino]propanoate is sourced from PubChem (CID 90960880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).