[4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

C19H24N4O5 — CID 3461065

IUPAC[4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C=NNC(=O)c2cc(C(C)(C)C)[nH]n2)cc(OC)c1OC(C)=O
InChIInChI=1S/C19H24N4O5/c1-11(24)28-17-14(26-5)7-12(8-15(17)27-6)10-20-23-18(25)13-9-16(22-21-13)19(2,3)4/h7-10H,1-6H3,(H,21,22)(H,23,25)
InChIKeyZILLUMHECUXIHH-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.41
Rot. Bonds6

About [4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

[4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 3461065) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is [4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
PubChem CID3461065
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name[4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C=NNC(=O)c2cc(C(C)(C)C)[nH]n2)cc(OC)c1OC(C)=O
InChIInChI=1S/C19H24N4O5/c1-11(24)28-17-14(26-5)7-12(8-15(17)27-6)10-20-23-18(25)13-9-16(22-21-13)19(2,3)4/h7-10H,1-6H3,(H,21,22)(H,23,25)
InChIKeyZILLUMHECUXIHH-UHFFFAOYSA-N
XLogP2.41
TPSA114.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1351155
5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135514234
5-tert-butyl-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5405278
5-tert-butyl-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6890780
5-tert-butyl-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 775843
5-tert-butyl-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5412739
[2,6-dimethoxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate
CID 5402661
5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 2042115
[4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 6891417
5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 761807
6-oxo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyridazine-3-carboxamide
CID 869840
5-tert-butyl-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135909108

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (CID 3461065) is [4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is COc1cc(C=NNC(=O)c2cc(C(C)(C)C)[nH]n2)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is ZILLUMHECUXIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-11(24)28-17-14(26-5)7-12(8-15(17)27-6)10-20-23-18(25)13-9-16(22-21-13)19(2,3)4/h7-10H,1-6H3,(H,21,22)(H,23,25).
What are the key properties of [4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
[4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 388.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 3461065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).