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

C19H18N4O5 — CID 135667005

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(O)c(O)c3)[nH]n2)cc1OC
InChIInChI=1S/C19H18N4O5/c1-27-17-6-4-12(8-18(17)28-2)13-9-14(22-21-13)19(26)23-20-10-11-3-5-15(24)16(25)7-11/h3-10,24-25H,1-2H3,(H,21,22)(H,23,26)/b20-10+
InChIKeyFWQJKQZQDIPRRT-KEBDBYFISA-N
MW382.38 g/mol
LogP2.27
Rot. Bonds6

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

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135667005) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID135667005
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(O)c(O)c3)[nH]n2)cc1OC
InChIInChI=1S/C19H18N4O5/c1-27-17-6-4-12(8-18(17)28-2)13-9-14(22-21-13)19(26)23-20-10-11-3-5-15(24)16(25)7-11/h3-10,24-25H,1-2H3,(H,21,22)(H,23,26)/b20-10+
InChIKeyFWQJKQZQDIPRRT-KEBDBYFISA-N
XLogP2.27
TPSA129.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6865080
N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 2039676
3-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2041763
3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135625974
3-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6866068
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135777345
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 1351699
3-(3,4-dimethoxyphenyl)-N-[(3-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2046118
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 136791885
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 1128568
N-[(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 4023855
N-[(2-chlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5161262

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 135667005) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(O)c(O)c3)[nH]n2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is FWQJKQZQDIPRRT-KEBDBYFISA-N. The full InChI is InChI=1S/C19H18N4O5/c1-27-17-6-4-12(8-18(17)28-2)13-9-14(22-21-13)19(26)23-20-10-11-3-5-15(24)16(25)7-11/h3-10,24-25H,1-2H3,(H,21,22)(H,23,26)/b20-10+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 382.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135667005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).