methyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate

C13H15N3O3 — CID 7176026

IUPACmethyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(Cn2cc(N)cn2)c1
InChIInChI=1S/C13H15N3O3/c1-18-12-4-3-9(13(17)19-2)5-10(12)7-16-8-11(14)6-15-16/h3-6,8H,7,14H2,1-2H3
InChIKeyOBFBTOCZIBMEHS-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.31
Rot. Bonds4

About methyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate

methyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate (PubChem CID 7176026) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate
PubChem CID7176026
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(Cn2cc(N)cn2)c1
InChIInChI=1S/C13H15N3O3/c1-18-12-4-3-9(13(17)19-2)5-10(12)7-16-8-11(14)6-15-16/h3-6,8H,7,14H2,1-2H3
InChIKeyOBFBTOCZIBMEHS-UHFFFAOYSA-N
XLogP1.31
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate (CID 7176026) is methyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(Cn2cc(N)cn2)c1.
What is the InChIKey of methyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate?
The InChIKey is OBFBTOCZIBMEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-18-12-4-3-9(13(17)19-2)5-10(12)7-16-8-11(14)6-15-16/h3-6,8H,7,14H2,1-2H3.
What are the key properties of methyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate?
methyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate has a molecular weight of 261.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-aminopyrazol-1-yl)methyl]-4-methoxybenzoate is sourced from PubChem (CID 7176026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).