N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide

C21H22N4O4 — CID 1185226

IUPACN-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1cccc(-c2cc(C(=O)NN=Cc3cc(OC)ccc3OC)[nH]n2)c1
InChIInChI=1S/C21H22N4O4/c1-4-29-17-7-5-6-14(10-17)18-12-19(24-23-18)21(26)25-22-13-15-11-16(27-2)8-9-20(15)28-3/h5-13H,4H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyWSNZKPVTGSHYRJ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.26
Rot. Bonds8

About N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 1185226) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID1185226
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1cccc(-c2cc(C(=O)NN=Cc3cc(OC)ccc3OC)[nH]n2)c1
InChIInChI=1S/C21H22N4O4/c1-4-29-17-7-5-6-14(10-17)18-12-19(24-23-18)21(26)25-22-13-15-11-16(27-2)8-9-20(15)28-3/h5-13H,4H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyWSNZKPVTGSHYRJ-UHFFFAOYSA-N
XLogP3.26
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.26
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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Related Compounds

N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 6869510
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6263980
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 6865551
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128449
3-(4-ethoxyphenyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5450226
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5445416
N-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6890693
3-(2-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128473
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 6888328
3-(3-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6033180
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 6026549
N-[(4-methoxyphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3684671

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 1185226) is N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide is CCOc1cccc(-c2cc(C(=O)NN=Cc3cc(OC)ccc3OC)[nH]n2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is WSNZKPVTGSHYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-29-17-7-5-6-14(10-17)18-12-19(24-23-18)21(26)25-22-13-15-11-16(27-2)8-9-20(15)28-3/h5-13H,4H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1185226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).