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

C25H24ClFN6O2 — CID 11518864

IUPAC[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidene]cyanamide
SMILESN#C/N=C(\N1CC(OCc2ccc(F)cc2)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H24ClFN6O2/c26-19-7-5-18(6-8-19)24-22(32-11-1-2-23(32)34)14-33(30-24)25(29-16-28)31-12-21(13-31)35-15-17-3-9-20(27)10-4-17/h3-10,21-22H,1-2,11-15H2/b29-25+
InChIKeyWGIWZHIETHEAOW-XLVZBRSZSA-N
MW494.96 g/mol
LogP3.23
Rot. Bonds5

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

[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidene]cyanamide (PubChem CID 11518864) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidene]cyanamide.

Molecular Properties

Compound Name[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidene]cyanamide
PubChem CID11518864
Molecular FormulaC25H24ClFN6O2
Molecular Weight494.96 g/mol
Exact Mass494.16
IUPAC Name[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidene]cyanamide
SMILESN#C/N=C(\N1CC(OCc2ccc(F)cc2)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H24ClFN6O2/c26-19-7-5-18(6-8-19)24-22(32-11-1-2-23(32)34)14-33(30-24)25(29-16-28)31-12-21(13-31)35-15-17-3-9-20(27)10-4-17/h3-10,21-22H,1-2,11-15H2/b29-25+
InChIKeyWGIWZHIETHEAOW-XLVZBRSZSA-N
XLogP3.23
TPSA84.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluorophenyl)methoxy]azetidin-1-yl]methylidene]cyanamide?
The IUPAC name of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidene]cyanamide (CID 11518864) is [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methoxy]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-fluorophenyl)methoxy]azetidin-1-yl]methylidene]cyanamide?
The canonical SMILES for [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidene]cyanamide is N#C/N=C(\N1CC(OCc2ccc(F)cc2)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-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidene]cyanamide?
The InChIKey is WGIWZHIETHEAOW-XLVZBRSZSA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c26-19-7-5-18(6-8-19)24-22(32-11-1-2-23(32)34)14-33(30-24)25(29-16-28)31-12-21(13-31)35-15-17-3-9-20(27)10-4-17/h3-10,21-22H,1-2,11-15H2/b29-25+.
What are the key properties of [[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidene]cyanamide?
[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidene]cyanamide has a molecular weight of 494.96 g/mol, XLogP of 3.23, 5 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-[(4-fluorophenyl)methoxy]azetidin-1-yl]methylidene]cyanamide is sourced from PubChem (CID 11518864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).