N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

C17H17N5O3 — CID 135497984

IUPACN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)c1O
InChIInChI=1S/C17H17N5O3/c1-22-8-4-6-14(22)12-9-13(20-19-12)17(24)21-18-10-11-5-3-7-15(25-2)16(11)23/h3-10,23H,1-2H3,(H,19,20)(H,21,24)/b18-10+
InChIKeyYOJIHZDMXCCNAY-VCHYOVAHSA-N
MW339.36 g/mol
LogP1.89
Rot. Bonds5

About N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (PubChem CID 135497984) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
PubChem CID135497984
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)c1O
InChIInChI=1S/C17H17N5O3/c1-22-8-4-6-14(22)12-9-13(20-19-12)17(24)21-18-10-11-5-3-7-15(25-2)16(11)23/h3-10,23H,1-2H3,(H,19,20)(H,21,24)/b18-10+
InChIKeyYOJIHZDMXCCNAY-VCHYOVAHSA-N
XLogP1.89
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

N'-(3-Hydroxybenzylidene)-3-(1-ME-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 5345858
3-(1-Methyl-1H-pyrrol-2-YL)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 9564460
N'-(5-BR-2-HO-Benzylidene)-3-(1-ME-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 135547154
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 54582156
3-(1-methyl-1H-pyrrol-2-yl)-N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 6306842
N'-[(E)-(4-ethoxyphenyl)methylidene]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbohydrazide
CID 6869471
5-(1-Methyl-1H-pyrrol-2-yl)-2H-pyrazole-3-carboxylic acid (3-methoxy-benzylidene)-hydrazide
CID 9557099
3-(3-Methoxyphenyl)-5-propyl-4-(2-pyridyl)-4,5-dihydropyrrolo[3,4-C]pyrazol-6(1H)-one
CID 16014251
N'-[(E)-(3-Ethoxy-2-hydroxyphenyl)methylidene]-3-(1-methyl-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 135455146
N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]-3',5'-dimethyl-1'-phenyl-1H,1'H-3,4'-bipyrazole-5-carbohydrazide
CID 135460575
4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546750
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]-4-(1H-pyrrol-1-yl)benzohydrazide
CID 135517117

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (CID 135497984) is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is COc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is YOJIHZDMXCCNAY-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-22-8-4-6-14(22)12-9-13(20-19-12)17(24)21-18-10-11-5-3-7-15(25-2)16(11)23/h3-10,23H,1-2H3,(H,19,20)(H,21,24)/b18-10+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135497984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).