2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide

C22H23N5O2 — CID 6901812

IUPAC2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1ccccc1O
InChIInChI=1S/C22H23N5O2/c1-16-19(15-23-24-21(29)18-11-5-6-12-20(18)28)22(26-13-7-8-14-26)27(25-16)17-9-3-2-4-10-17/h2-6,9-12,15,28H,7-8,13-14H2,1H3,(H,24,29)/b23-15+
InChIKeyZVFFPVBGWQKVSY-HZHRSRAPSA-N
MW389.46 g/mol
LogP3.25
Rot. Bonds5

About 2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide

2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide (PubChem CID 6901812) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide
PubChem CID6901812
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide
SMILESCc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1ccccc1O
InChIInChI=1S/C22H23N5O2/c1-16-19(15-23-24-21(29)18-11-5-6-12-20(18)28)22(26-13-7-8-14-26)27(25-16)17-9-3-2-4-10-17/h2-6,9-12,15,28H,7-8,13-14H2,1H3,(H,24,29)/b23-15+
InChIKeyZVFFPVBGWQKVSY-HZHRSRAPSA-N
XLogP3.25
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide (CID 6901812) is 2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide is Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is ZVFFPVBGWQKVSY-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-16-19(15-23-24-21(29)18-11-5-6-12-20(18)28)22(26-13-7-8-14-26)27(25-16)17-9-3-2-4-10-17/h2-6,9-12,15,28H,7-8,13-14H2,1H3,(H,24,29)/b23-15+.
What are the key properties of 2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide?
2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 389.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 6901812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).