[4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate

C21H20N4O4 — CID 3524532

IUPAC[4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
SMILESCOc1ccc(-c2cc(C(=O)NN=C(C)c3ccc(OC(C)=O)cc3)[nH]n2)cc1
InChIInChI=1S/C21H20N4O4/c1-13(15-4-10-18(11-5-15)29-14(2)26)22-25-21(27)20-12-19(23-24-20)16-6-8-17(28-3)9-7-16/h4-12H,1-3H3,(H,23,24)(H,25,27)
InChIKeySLUAOWMPUKVDME-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.16
Rot. Bonds6

About [4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate

[4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate (PubChem CID 3524532) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is [4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
PubChem CID3524532
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name[4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
SMILESCOc1ccc(-c2cc(C(=O)NN=C(C)c3ccc(OC(C)=O)cc3)[nH]n2)cc1
InChIInChI=1S/C21H20N4O4/c1-13(15-4-10-18(11-5-15)29-14(2)26)22-25-21(27)20-12-19(23-24-20)16-6-8-17(28-3)9-7-16/h4-12H,1-3H3,(H,23,24)(H,25,27)
InChIKeySLUAOWMPUKVDME-UHFFFAOYSA-N
XLogP3.16
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.16
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6382712
3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 1243305
3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 4102387
3-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3879162
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6116965
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135625926
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 5336811
3-(3,4-dimethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3944930
3-(4-ethoxyphenyl)-N-(1-phenylethylideneamino)-1H-pyrazole-5-carboxamide
CID 687657
3-(4-fluorophenyl)-N-[(Z)-1-phenylethylideneamino]-1H-pyrazole-5-carboxamide
CID 6143430
3-(4-fluorophenyl)-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide
CID 1185508
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6379565

Frequently Asked Questions

What is the IUPAC name of [4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
The IUPAC name of [4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate (CID 3524532) is [4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate.
What is the SMILES notation for [4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
The canonical SMILES for [4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate is COc1ccc(-c2cc(C(=O)NN=C(C)c3ccc(OC(C)=O)cc3)[nH]n2)cc1.
What is the InChIKey of [4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
The InChIKey is SLUAOWMPUKVDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13(15-4-10-18(11-5-15)29-14(2)26)22-25-21(27)20-12-19(23-24-20)16-6-8-17(28-3)9-7-16/h4-12H,1-3H3,(H,23,24)(H,25,27).
What are the key properties of [4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
[4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate has a molecular weight of 392.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate is sourced from PubChem (CID 3524532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).