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

C20H20N4O4 — CID 5336141

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(OC)c3)[nH]n2)cc1
InChIInChI=1S/C20H20N4O4/c1-26-15-7-5-14(6-8-15)16-11-17(23-22-16)20(25)24-21-12-13-4-9-18(27-2)19(10-13)28-3/h4-12H,1-3H3,(H,22,23)(H,24,25)/b21-12+
InChIKeyKRPKVOMRVTUCRW-CIAFOILYSA-N
MW380.40 g/mol
LogP2.87
Rot. Bonds7

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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 5336141) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID5336141
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(OC)c3)[nH]n2)cc1
InChIInChI=1S/C20H20N4O4/c1-26-15-7-5-14(6-8-15)16-11-17(23-22-16)20(25)24-21-12-13-4-9-18(27-2)19(10-13)28-3/h4-12H,1-3H3,(H,22,23)(H,24,25)/b21-12+
InChIKeyKRPKVOMRVTUCRW-CIAFOILYSA-N
XLogP2.87
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.87
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)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 5336141) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(OC)c3)[nH]n2)cc1.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is KRPKVOMRVTUCRW-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-26-15-7-5-14(6-8-15)16-11-17(23-22-16)20(25)24-21-12-13-4-9-18(27-2)19(10-13)28-3/h4-12H,1-3H3,(H,22,23)(H,24,25)/b21-12+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5336141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).