methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate

C12H13N3O2 — CID 63328172

IUPACmethyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C12H13N3O2/c1-17-12(16)8-15-7-10(6-14-15)9-2-4-11(13)5-3-9/h2-7H,8,13H2,1H3
InChIKeyHYCGYOIEDGESEC-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.31
Rot. Bonds3

About methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate

methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate (PubChem CID 63328172) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate
PubChem CID63328172
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Namemethyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C12H13N3O2/c1-17-12(16)8-15-7-10(6-14-15)9-2-4-11(13)5-3-9/h2-7H,8,13H2,1H3
InChIKeyHYCGYOIEDGESEC-UHFFFAOYSA-N
XLogP1.31
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-aminophenyl)pyrazol-1-yl]acetic acid
CID 63328089
methyl 2-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]acetate
CID 175663678
methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate
CID 153333099
methyl 2-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]acetate
CID 171127268
3-[4-(4-aminophenyl)pyrazol-1-yl]-2-methylpropanamide
CID 63328310
3-[4-(4-aminophenyl)pyrazol-1-yl]-N-cyclopropylpropanamide
CID 63327873
methyl 2-[4-(3-amino-5-bromo-1H-indazol-7-yl)pyrazol-1-yl]acetate
CID 122603929
4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline
CID 103033697
4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline
CID 63328527
benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate
CID 166637798
methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate
CID 63338020
methyl 2-[4-(methanesulfonamido)pyrazol-1-yl]acetate
CID 61018002

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate (CID 63328172) is methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate is COC(=O)Cn1cc(-c2ccc(N)cc2)cn1.
What is the InChIKey of methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate?
The InChIKey is HYCGYOIEDGESEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-17-12(16)8-15-7-10(6-14-15)9-2-4-11(13)5-3-9/h2-7H,8,13H2,1H3.
What are the key properties of methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate?
methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate has a molecular weight of 231.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-aminophenyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 63328172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).