sodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate

C19H16N3NaO4 — CID 135568406

IUPACsodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate
SMILESCc1c(/N=C/c2ccc(O)c(C(=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.[Na+]
InChIInChI=1S/C19H17N3O4.Na/c1-12-17(18(24)22(21(12)2)14-6-4-3-5-7-14)20-11-13-8-9-16(23)15(10-13)19(25)26;/h3-11,23H,1-2H3,(H,25,26);/q;+1/p-1/b20-11+;
InChIKeyQTQPRRJXKAYUHH-DOELHFPHSA-M
MW373.34 g/mol
LogP-1.69
Rot. Bonds4

About sodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate

sodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate (PubChem CID 135568406) has the molecular formula C19H16N3NaO4 and a molecular weight of 373.34 g/mol. Its IUPAC name is sodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namesodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate
PubChem CID135568406
Molecular FormulaC19H16N3NaO4
Molecular Weight373.34 g/mol
Exact Mass373.10
IUPAC Namesodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate
SMILESCc1c(/N=C/c2ccc(O)c(C(=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.[Na+]
InChIInChI=1S/C19H17N3O4.Na/c1-12-17(18(24)22(21(12)2)14-6-4-3-5-7-14)20-11-13-8-9-16(23)15(10-13)19(25)26;/h3-11,23H,1-2H3,(H,25,26);/q;+1/p-1/b20-11+;
InChIKeyQTQPRRJXKAYUHH-DOELHFPHSA-M
XLogP-1.69
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 5-1.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dihydro-4-(((2-hydroxyphenyl)methylene)amino)-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one
CID 207856
Benzoic acid, 2-hydroxy-, compd. with 1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one (1:1)
CID 101738
1,5-Dimethyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylideneamino]pyrazol-3-one
CID 136230397
Salicylamide, N-antipyrinyl-N-ethyl-
CID 203778
4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 690814
1-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 4276794
5-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxybenzoic acid
CID 171351600
4-{[(1E)-(3-allyl-2-hydroxyphenyl)methylene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 722755
N-[(E)-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyleneamino]-2-hydroxy-benzamide
CID 6869212
Aminophenazone salicylate
CID 3083638
Propyl N-antipyrinyl-4-hydroxyisophthalamate
CID 146020507
4-(2-Hydroxy-3-methylbenzylideneamino)-2,3-dimethyl-1-phenyl-1H-pyrazol-5(2H)-one
CID 1239947

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate?
The IUPAC name of sodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate (CID 135568406) is sodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate.
What is the SMILES notation for sodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate?
The canonical SMILES for sodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate is Cc1c(/N=C/c2ccc(O)c(C(=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.[Na+].
What is the InChIKey of sodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate?
The InChIKey is QTQPRRJXKAYUHH-DOELHFPHSA-M. The full InChI is InChI=1S/C19H17N3O4.Na/c1-12-17(18(24)22(21(12)2)14-6-4-3-5-7-14)20-11-13-8-9-16(23)15(10-13)19(25)26;/h3-11,23H,1-2H3,(H,25,26);/q;+1/p-1/b20-11+;.
What are the key properties of sodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate?
sodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate has a molecular weight of 373.34 g/mol, XLogP of -1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoate is sourced from PubChem (CID 135568406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).