methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate

C14H15N3O5 — CID 5083048

IUPACmethyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2cc(OC)cc(OC)c2)nc1N
InChIInChI=1S/C14H15N3O5/c1-20-9-4-8(5-10(6-9)21-2)13(18)17-7-11(12(15)16-17)14(19)22-3/h4-7H,1-3H3,(H2,15,16)
InChIKeyHVXLKWJHZHDKFD-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.96
Rot. Bonds4

About methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate

methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate (PubChem CID 5083048) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate
PubChem CID5083048
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Namemethyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2cc(OC)cc(OC)c2)nc1N
InChIInChI=1S/C14H15N3O5/c1-20-9-4-8(5-10(6-9)21-2)13(18)17-7-11(12(15)16-17)14(19)22-3/h4-7H,1-3H3,(H2,15,16)
InChIKeyHVXLKWJHZHDKFD-UHFFFAOYSA-N
XLogP0.96
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-amino-1-(2-bromo-5-methoxybenzoyl)-1H-pyrazole-4-carboxylate
CID 3244392
3,5-dimethoxy-N-(1-methylpyrazol-3-yl)benzamide
CID 4776984
Ethyl 5-amino-1-[2-(3-methoxyphenyl)acetyl]pyrazole-4-carboxylate
CID 2815824
Methyl 5-amino-1-(4-methoxybenzoyl)pyrazole-4-carboxylate
CID 5083046
N-(2-cyclohexylpyrazol-3-yl)-3,5-dimethoxybenzamide
CID 9109476
Pyrazole-4-carbonitrile, 5-amino-1-(3,4,5-trimethoxybenzoyl)-
CID 607129
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 4777553
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 19285098
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 19285917
3,5-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286503
3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286807
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 19287553

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate (CID 5083048) is methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate is COC(=O)c1cn(C(=O)c2cc(OC)cc(OC)c2)nc1N.
What is the InChIKey of methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate?
The InChIKey is HVXLKWJHZHDKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-20-9-4-8(5-10(6-9)21-2)13(18)17-7-11(12(15)16-17)14(19)22-3/h4-7H,1-3H3,(H2,15,16).
What are the key properties of methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate?
methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate has a molecular weight of 305.29 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(3,5-dimethoxybenzoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 5083048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).