methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate

C14H18N4O3 — CID 102808106

IUPACmethyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate
SMILESCOCCNc1nn(-c2ccccc2)c(N)c1C(=O)OC
InChIInChI=1S/C14H18N4O3/c1-20-9-8-16-13-11(14(19)21-2)12(15)18(17-13)10-6-4-3-5-7-10/h3-7H,8-9,15H2,1-2H3,(H,16,17)
InChIKeyXHDMLRJXHIUNIJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.30
Rot. Bonds6

About methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate

methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate (PubChem CID 102808106) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate
PubChem CID102808106
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namemethyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate
SMILESCOCCNc1nn(-c2ccccc2)c(N)c1C(=O)OC
InChIInChI=1S/C14H18N4O3/c1-20-9-8-16-13-11(14(19)21-2)12(15)18(17-13)10-6-4-3-5-7-10/h3-7H,8-9,15H2,1-2H3,(H,16,17)
InChIKeyXHDMLRJXHIUNIJ-UHFFFAOYSA-N
XLogP1.30
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-3-(ethylamino)-1-phenylpyrazole-4-carboxylate
CID 102808113
methyl 5-amino-3-(ethylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate
CID 102808930
methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate
CID 134094759
methyl 5-amino-3-(ethylamino)-1-(2-fluorophenyl)pyrazole-4-carboxylate
CID 102808285
methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate
CID 102808968
dimethyl 5-(methoxymethyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 15942029
ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate
CID 15394812
methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(ethylamino)pyrazole-4-carboxylate
CID 102809172
methyl 5-amino-3-(cyclopropylmethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate
CID 102809181
methyl 5-amino-1-(2,5-dimethylphenyl)-3-(ethylamino)pyrazole-4-carboxylate
CID 102808420
5-amino-3-methoxy-1-phenylpyrazole-4-carboxamide
CID 16784714
methyl 5-amino-1-(2-chloro-6-fluorophenyl)-3-(ethylamino)pyrazole-4-carboxylate
CID 102809243

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate (CID 102808106) is methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate is COCCNc1nn(-c2ccccc2)c(N)c1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate?
The InChIKey is XHDMLRJXHIUNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-20-9-8-16-13-11(14(19)21-2)12(15)18(17-13)10-6-4-3-5-7-10/h3-7H,8-9,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate?
methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 102808106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).