N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide

C22H22N4O2 — CID 137272903

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide
SMILESCC1C(C(=O)N/N=C/c2c(O)ccc3ccccc23)NNC1c1ccccc1
InChIInChI=1S/C22H22N4O2/c1-14-20(16-8-3-2-4-9-16)24-25-21(14)22(28)26-23-13-18-17-10-6-5-7-15(17)11-12-19(18)27/h2-14,20-21,24-25,27H,1H3,(H,26,28)/b23-13+
InChIKeyHXJZRZIJBFYOKZ-YDZHTSKRSA-N
MW374.44 g/mol
LogP2.85
Rot. Bonds4

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide (PubChem CID 137272903) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide
PubChem CID137272903
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide
SMILESCC1C(C(=O)N/N=C/c2c(O)ccc3ccccc23)NNC1c1ccccc1
InChIInChI=1S/C22H22N4O2/c1-14-20(16-8-3-2-4-9-16)24-25-21(14)22(28)26-23-13-18-17-10-6-5-7-15(17)11-12-19(18)27/h2-14,20-21,24-25,27H,1H3,(H,26,28)/b23-13+
InChIKeyHXJZRZIJBFYOKZ-YDZHTSKRSA-N
XLogP2.85
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide (CID 137272903) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide is CC1C(C(=O)N/N=C/c2c(O)ccc3ccccc23)NNC1c1ccccc1.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide?
The InChIKey is HXJZRZIJBFYOKZ-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14-20(16-8-3-2-4-9-16)24-25-21(14)22(28)26-23-13-18-17-10-6-5-7-15(17)11-12-19(18)27/h2-14,20-21,24-25,27H,1H3,(H,26,28)/b23-13+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-5-phenylpyrazolidine-3-carboxamide is sourced from PubChem (CID 137272903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).