methyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate

C12H14N4O3 — CID 10445405

IUPACmethyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(Nc2cccc(OC)c2)n[nH]c1N
InChIInChI=1S/C12H14N4O3/c1-18-8-5-3-4-7(6-8)14-11-9(12(17)19-2)10(13)15-16-11/h3-6H,1-2H3,(H4,13,14,15,16)
InChIKeyMRSPCVMYYIHUPY-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.53
Rot. Bonds4

About methyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate

methyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate (PubChem CID 10445405) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate
PubChem CID10445405
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Namemethyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(Nc2cccc(OC)c2)n[nH]c1N
InChIInChI=1S/C12H14N4O3/c1-18-8-5-3-4-7(6-8)14-11-9(12(17)19-2)10(13)15-16-11/h3-6H,1-2H3,(H4,13,14,15,16)
InChIKeyMRSPCVMYYIHUPY-UHFFFAOYSA-N
XLogP1.53
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate (CID 10445405) is methyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate is COC(=O)c1c(Nc2cccc(OC)c2)n[nH]c1N.
What is the InChIKey of methyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate?
The InChIKey is MRSPCVMYYIHUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-18-8-5-3-4-7(6-8)14-11-9(12(17)19-2)10(13)15-16-11/h3-6H,1-2H3,(H4,13,14,15,16).
What are the key properties of methyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate?
methyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate has a molecular weight of 262.27 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-(3-methoxyanilino)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 10445405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).