[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide

C23H27ClN6O2 — CID 11510794

About [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide

[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide (PubChem CID 11510794) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide.

Molecular Properties

• Compound Name: [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide
• PubChem CID: 11510794
• Molecular Formula: C23H27ClN6O2
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.19
• IUPAC Name: [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide
• SMILES: N#C/N=C(\N1CC(COCC2CC2)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C23H27ClN6O2/c24-19-7-5-18(6-8-19)22-20(29-9-1-2-21(29)31)12-30(27-22)23(26-15-25)28-10-17(11-28)14-32-13-16-3-4-16/h5-8,16-17,20H,1-4,9-14H2/b26-23+
• InChIKey: KEUGBPCVEGNWOY-WNAAXNPUSA-N
• XLogP: 2.55
• TPSA: 84.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.96
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide?

The IUPAC name of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide (CID 11510794) is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide.

What is the SMILES notation for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide?

The canonical SMILES for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide is N#C/N=C(\N1CC(COCC2CC2)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide?

The InChIKey is KEUGBPCVEGNWOY-WNAAXNPUSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c24-19-7-5-18(6-8-19)22-20(29-9-1-2-21(29)31)12-30(27-22)23(26-15-25)28-10-17(11-28)14-32-13-16-3-4-16/h5-8,16-17,20H,1-4,9-14H2/b26-23+.

What are the key properties of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide?

[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide has a molecular weight of 454.96 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(cyclopropylmethoxymethyl)azetidin-1-yl]methylidene]cyanamide is sourced from PubChem (CID 11510794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).