(4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide

C15H19N5O3 — CID 136886787

IUPAC(4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)[C@H]2C=NNC2=O)c(O)c1
InChIInChI=1S/C15H19N5O3/c1-3-20(4-2)11-6-5-10(13(21)7-11)8-16-18-14(22)12-9-17-19-15(12)23/h5-9,12,21H,3-4H2,1-2H3,(H,18,22)(H,19,23)/b16-8-/t12-/m1/s1
InChIKeyINIBADBXVWMAKN-VJMCZWTHSA-N
MW317.35 g/mol
LogP0.42
Rot. Bonds6

About (4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide

(4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide (PubChem CID 136886787) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is (4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide
PubChem CID136886787
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name(4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)[C@H]2C=NNC2=O)c(O)c1
InChIInChI=1S/C15H19N5O3/c1-3-20(4-2)11-6-5-10(13(21)7-11)8-16-18-14(22)12-9-17-19-15(12)23/h5-9,12,21H,3-4H2,1-2H3,(H,18,22)(H,19,23)/b16-8-/t12-/m1/s1
InChIKeyINIBADBXVWMAKN-VJMCZWTHSA-N
XLogP0.42
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxyphenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide
CID 3489398
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-fluorobenzamide
CID 135642474
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
CID 3619395
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3,5-dihydroxybenzamide
CID 135472599
trans-(1S,2S)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 1223205
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclopropane-1-carboxamide
CID 136861414
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 139202887
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 136803227
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 136721213
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 135781530
5-tert-butyl-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 135842393
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]dodecanamide
CID 4626456

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide?
The IUPAC name of (4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide (CID 136886787) is (4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide.
What is the SMILES notation for (4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide?
The canonical SMILES for (4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide is CCN(CC)c1ccc(/C=N\NC(=O)[C@H]2C=NNC2=O)c(O)c1.
What is the InChIKey of (4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide?
The InChIKey is INIBADBXVWMAKN-VJMCZWTHSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-3-20(4-2)11-6-5-10(13(21)7-11)8-16-18-14(22)12-9-17-19-15(12)23/h5-9,12,21H,3-4H2,1-2H3,(H,18,22)(H,19,23)/b16-8-/t12-/m1/s1.
What are the key properties of (4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide?
(4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide is sourced from PubChem (CID 136886787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).