methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate

C12H13N3O2 — CID 154869738

IUPACmethyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1cn[nH]c1Cc1cccc(N)c1
InChIInChI=1S/C12H13N3O2/c1-17-12(16)10-7-14-15-11(10)6-8-3-2-4-9(13)5-8/h2-5,7H,6,13H2,1H3,(H,14,15)
InChIKeyVHCSJWWSYQJNSN-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.37
Rot. Bonds3

About methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate

methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate (PubChem CID 154869738) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate
PubChem CID154869738
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Namemethyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1cn[nH]c1Cc1cccc(N)c1
InChIInChI=1S/C12H13N3O2/c1-17-12(16)10-7-14-15-11(10)6-8-3-2-4-9(13)5-8/h2-5,7H,6,13H2,1H3,(H,14,15)
InChIKeyVHCSJWWSYQJNSN-UHFFFAOYSA-N
XLogP1.37
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid
CID 4202176
3-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
CID 3465472
3-phenyl-1H-pyrazole-4-carboxylic acid
CID 4138562
methyl 1H-indazole-6-carboxylate
CID 286535
methyl 1H-indazole-4-carboxylate
CID 6623327
2-(3,5-Dimethyl-1H-pyrazol-4-ylazo)-benzoic acid methyl ester
CID 3744671
methyl 1H-indazole-7-carboxylate
CID 24728931
3-(3-Fluorophenyl)-1H-pyrazole-4-carboxylic acid
CID 12189271
3-(2-fluorophenyl)-1H-pyrazole-4-carboxylic acid
CID 12189275
ethyl 3-(2,6-difluorophenyl)-5-propyl-1H-pyrazole-4-carboxylate
CID 172436278
ethyl 3-(2,3-dimethylphenyl)-5-propyl-1H-pyrazole-4-carboxylate
CID 172438062
ethyl 5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate
CID 15499027

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate (CID 154869738) is methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate is COC(=O)c1cn[nH]c1Cc1cccc(N)c1.
What is the InChIKey of methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate?
The InChIKey is VHCSJWWSYQJNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-17-12(16)10-7-14-15-11(10)6-8-3-2-4-9(13)5-8/h2-5,7H,6,13H2,1H3,(H,14,15).
What are the key properties of methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate?
methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate has a molecular weight of 231.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 154869738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).