3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C19H16N4O5 — CID 135521453

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)ccc1O
InChIInChI=1S/C19H16N4O5/c1-26-17-6-11(2-4-15(17)24)9-20-23-19(25)14-8-13(21-22-14)12-3-5-16-18(7-12)28-10-27-16/h2-9,24H,10H2,1H3,(H,21,22)(H,23,25)/b20-9+
InChIKeyFYLFTMDKLBRQMA-AWQFTUOYSA-N
MW380.36 g/mol
LogP2.28
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135521453) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135521453
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)ccc1O
InChIInChI=1S/C19H16N4O5/c1-26-17-6-11(2-4-15(17)24)9-20-23-19(25)14-8-13(21-22-14)12-3-5-16-18(7-12)28-10-27-16/h2-9,24H,10H2,1H3,(H,21,22)(H,23,25)/b20-9+
InChIKeyFYLFTMDKLBRQMA-AWQFTUOYSA-N
XLogP2.28
TPSA118.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 649042
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5342941
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 785587
(E)-3-cyclopropyl-N'-(3,4-dimethoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6867422
3-(1,3-benzodioxol-5-yl)-N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-1H-pyrazole-5-carbohydrazide
CID 9619635
(E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl)prop-2-en-1-one
CID 117928007
(E)-3-(3-(benzo[d][1,3]dioxol-5-yl)-1H-pyrazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 117928185
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117928408
(2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 117928416
3-cyclopropyl-N'-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide
CID 135439776
N'-(3-Ethoxy-4-HO-benzylidene)-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 135405834
N'-(2-HO-3-Methoxybenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135423289

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135521453) is 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is COc1cc(/C=N/NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)ccc1O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is FYLFTMDKLBRQMA-AWQFTUOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-26-17-6-11(2-4-15(17)24)9-20-23-19(25)14-8-13(21-22-14)12-3-5-16-18(7-12)28-10-27-16/h2-9,24H,10H2,1H3,(H,21,22)(H,23,25)/b20-9+.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 380.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135521453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).