5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide

C18H24N4O3 — CID 681554

IUPAC5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(C(C)=NNC(=O)c2cc(C(C)(C)C)[nH]n2)cc1OC
InChIInChI=1S/C18H24N4O3/c1-11(12-7-8-14(24-5)15(9-12)25-6)19-22-17(23)13-10-16(21-20-13)18(2,3)4/h7-10H,1-6H3,(H,20,21)(H,22,23)
InChIKeyHMKALECSZOPDIM-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.88
Rot. Bonds5

About 5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 681554) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID681554
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(C(C)=NNC(=O)c2cc(C(C)(C)C)[nH]n2)cc1OC
InChIInChI=1S/C18H24N4O3/c1-11(12-7-8-14(24-5)15(9-12)25-6)19-22-17(23)13-10-16(21-20-13)18(2,3)4/h7-10H,1-6H3,(H,20,21)(H,22,23)
InChIKeyHMKALECSZOPDIM-UHFFFAOYSA-N
XLogP2.88
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 7098508
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 51057015
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 6068774
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
5-tert-butyl-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide
CID 135879017
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 5336811
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-ethylpyridine-2-carboxamide
CID 171980836
5-tert-butyl-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 775843
5-tert-butyl-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6890780
3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3413332
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 135547214

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide (CID 681554) is 5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide is COc1ccc(C(C)=NNC(=O)c2cc(C(C)(C)C)[nH]n2)cc1OC.
What is the InChIKey of 5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is HMKALECSZOPDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-11(12-7-8-14(24-5)15(9-12)25-6)19-22-17(23)13-10-16(21-20-13)18(2,3)4/h7-10H,1-6H3,(H,20,21)(H,22,23).
What are the key properties of 5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 681554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).