N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide

C25H20ClN5O4 — CID 25148264

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc4c(c3)OCO4)n(Cc3ccc(Cl)nc3)n2)cc1
InChIInChI=1S/C25H20ClN5O4/c1-33-19-6-4-18(5-7-19)20-11-21(31(30-20)14-17-3-9-24(26)27-12-17)25(32)29-28-13-16-2-8-22-23(10-16)35-15-34-22/h2-13H,14-15H2,1H3,(H,29,32)/b28-13+
InChIKeyNDUDRNFJIBNQAM-XODNFHPESA-N
MW489.92 g/mol
LogP4.15
Rot. Bonds7

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide (PubChem CID 25148264) has the molecular formula C25H20ClN5O4 and a molecular weight of 489.92 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
PubChem CID25148264
Molecular FormulaC25H20ClN5O4
Molecular Weight489.92 g/mol
Exact Mass489.12
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc4c(c3)OCO4)n(Cc3ccc(Cl)nc3)n2)cc1
InChIInChI=1S/C25H20ClN5O4/c1-33-19-6-4-18(5-7-19)20-11-21(31(30-20)14-17-3-9-24(26)27-12-17)25(32)29-28-13-16-2-8-22-23(10-16)35-15-34-22/h2-13H,14-15H2,1H3,(H,29,32)/b28-13+
InChIKeyNDUDRNFJIBNQAM-XODNFHPESA-N
XLogP4.15
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-2-pyridinecarbohydrazide
CID 5335030
5-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 10983582
4-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-2-cyclohexylmethyl-5-pyridin-2-yl-2H-pyrazole-3-carboxylic acid
CID 17885921
4-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-2-cyclohexylmethyl-5-pyridin-3-yl-2H-pyrazole-3-carboxylic acid
CID 44320783
1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 135951784
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 9028090
N'-(1,3-benzodioxol-5-ylmethylene)-1-(4-chlorobenzyl)-1H-pyrazole-3-carbohydrazide
CID 9618038
1-[(6-chloro-3-pyridinyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 90682257
N'-{[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-1,3-benzodioxole-5-carbohydrazide
CID 5336743
N'-[(1,3-diphenyl-1H-pyrazol-4-yl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 5510398
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 7947661
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide
CID 25148175

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide (CID 25148264) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N/N=C/c3ccc4c(c3)OCO4)n(Cc3ccc(Cl)nc3)n2)cc1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is NDUDRNFJIBNQAM-XODNFHPESA-N. The full InChI is InChI=1S/C25H20ClN5O4/c1-33-19-6-4-18(5-7-19)20-11-21(31(30-20)14-17-3-9-24(26)27-12-17)25(32)29-28-13-16-2-8-22-23(10-16)35-15-34-22/h2-13H,14-15H2,1H3,(H,29,32)/b28-13+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 489.92 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-[(6-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25148264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).