N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide

C19H18N4O3 — CID 6869212

IUPACN-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide
SMILESCc1c(/C=N/NC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18N4O3/c1-13-16(12-20-21-18(25)15-10-6-7-11-17(15)24)19(26)23(22(13)2)14-8-4-3-5-9-14/h3-12,24H,1-2H3,(H,21,25)/b20-12+
InChIKeyCBICRZIRWSPYNP-UDWIEESQSA-N
MW350.38 g/mol
LogP1.95
Rot. Bonds4

About N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide

N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide (PubChem CID 6869212) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide
PubChem CID6869212
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide
SMILESCc1c(/C=N/NC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18N4O3/c1-13-16(12-20-21-18(25)15-10-6-7-11-17(15)24)19(26)23(22(13)2)14-8-4-3-5-9-14/h3-12,24H,1-2H3,(H,21,25)/b20-12+
InChIKeyCBICRZIRWSPYNP-UDWIEESQSA-N
XLogP1.95
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.95
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 N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide?
The IUPAC name of N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide (CID 6869212) is N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide is Cc1c(/C=N/NC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide?
The InChIKey is CBICRZIRWSPYNP-UDWIEESQSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13-16(12-20-21-18(25)15-10-6-7-11-17(15)24)19(26)23(22(13)2)14-8-4-3-5-9-14/h3-12,24H,1-2H3,(H,21,25)/b20-12+.
What are the key properties of N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide?
N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide has a molecular weight of 350.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 6869212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).