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

C25H25ClN6O3 — CID 11511552

IUPAC[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(4-methoxyphenoxy)azetidin-1-yl]methylidene]cyanamide
SMILESCOc1ccc(OC2CN(/C(=N\C#N)N3CC(N4CCCC4=O)C(c4ccc(Cl)cc4)=N3)C2)cc1
InChIInChI=1S/C25H25ClN6O3/c1-34-19-8-10-20(11-9-19)35-21-13-30(14-21)25(28-16-27)32-15-22(31-12-2-3-23(31)33)24(29-32)17-4-6-18(26)7-5-17/h4-11,21-22H,2-3,12-15H2,1H3/b28-25+
InChIKeyVQBFTVVHUXLPGT-AZPGRJICSA-N
MW492.97 g/mol
LogP2.96
Rot. Bonds5

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

[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(4-methoxyphenoxy)azetidin-1-yl]methylidene]cyanamide (PubChem CID 11511552) has the molecular formula C25H25ClN6O3 and a molecular weight of 492.97 g/mol. Its IUPAC name is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(4-methoxyphenoxy)azetidin-1-yl]methylidene]cyanamide.

Molecular Properties

Compound Name[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(4-methoxyphenoxy)azetidin-1-yl]methylidene]cyanamide
PubChem CID11511552
Molecular FormulaC25H25ClN6O3
Molecular Weight492.97 g/mol
Exact Mass492.17
IUPAC Name[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(4-methoxyphenoxy)azetidin-1-yl]methylidene]cyanamide
SMILESCOc1ccc(OC2CN(/C(=N\C#N)N3CC(N4CCCC4=O)C(c4ccc(Cl)cc4)=N3)C2)cc1
InChIInChI=1S/C25H25ClN6O3/c1-34-19-8-10-20(11-9-19)35-21-13-30(14-21)25(28-16-27)32-15-22(31-12-2-3-23(31)33)24(29-32)17-4-6-18(26)7-5-17/h4-11,21-22H,2-3,12-15H2,1H3/b28-25+
InChIKeyVQBFTVVHUXLPGT-AZPGRJICSA-N
XLogP2.96
TPSA93.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(4-methoxyphenoxy)azetidin-1-yl]methylidene]cyanamide?
The IUPAC name of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(4-methoxyphenoxy)azetidin-1-yl]methylidene]cyanamide (CID 11511552) is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(4-methoxyphenoxy)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-(4-methoxyphenoxy)azetidin-1-yl]methylidene]cyanamide?
The canonical SMILES for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(4-methoxyphenoxy)azetidin-1-yl]methylidene]cyanamide is COc1ccc(OC2CN(/C(=N\C#N)N3CC(N4CCCC4=O)C(c4ccc(Cl)cc4)=N3)C2)cc1.
What is the InChIKey of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(4-methoxyphenoxy)azetidin-1-yl]methylidene]cyanamide?
The InChIKey is VQBFTVVHUXLPGT-AZPGRJICSA-N. The full InChI is InChI=1S/C25H25ClN6O3/c1-34-19-8-10-20(11-9-19)35-21-13-30(14-21)25(28-16-27)32-15-22(31-12-2-3-23(31)33)24(29-32)17-4-6-18(26)7-5-17/h4-11,21-22H,2-3,12-15H2,1H3/b28-25+.
What are the key properties of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(4-methoxyphenoxy)azetidin-1-yl]methylidene]cyanamide?
[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-(4-methoxyphenoxy)azetidin-1-yl]methylidene]cyanamide has a molecular weight of 492.97 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-methoxyphenoxy)azetidin-1-yl]methylidene]cyanamide is sourced from PubChem (CID 11511552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).