N-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide

C20H20N4O4 — CID 6874041

IUPACN-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(OCc2cc(/C=N/NC(=O)c3ccn[nH]3)ccc2OC)c1
InChIInChI=1S/C20H20N4O4/c1-26-16-4-3-5-17(11-16)28-13-15-10-14(6-7-19(15)27-2)12-22-24-20(25)18-8-9-21-23-18/h3-12H,13H2,1-2H3,(H,21,23)(H,24,25)/b22-12+
InChIKeyUUOOWDUXIYPMLW-WSDLNYQXSA-N
MW380.40 g/mol
LogP2.77
Rot. Bonds8

About N-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide

N-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6874041) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6874041
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(OCc2cc(/C=N/NC(=O)c3ccn[nH]3)ccc2OC)c1
InChIInChI=1S/C20H20N4O4/c1-26-16-4-3-5-17(11-16)28-13-15-10-14(6-7-19(15)27-2)12-22-24-20(25)18-8-9-21-23-18/h3-12H,13H2,1-2H3,(H,21,23)(H,24,25)/b22-12+
InChIKeyUUOOWDUXIYPMLW-WSDLNYQXSA-N
XLogP2.77
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide (CID 6874041) is N-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide is COc1cccc(OCc2cc(/C=N/NC(=O)c3ccn[nH]3)ccc2OC)c1.
What is the InChIKey of N-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is UUOOWDUXIYPMLW-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-26-16-4-3-5-17(11-16)28-13-15-10-14(6-7-19(15)27-2)12-22-24-20(25)18-8-9-21-23-18/h3-12H,13H2,1-2H3,(H,21,23)(H,24,25)/b22-12+.
What are the key properties of N-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
N-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6874041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).