methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate

C15H19N3O2 — CID 68875854

IUPACmethyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c(N)n[nH]c2C(C)(C)C)cc1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)12-11(13(16)18-17-12)9-5-7-10(8-6-9)14(19)20-4/h5-8H,1-4H3,(H3,16,17,18)
InChIKeySBKHLCLBFBSVJL-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.74
Rot. Bonds2

About methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate

methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate (PubChem CID 68875854) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate
PubChem CID68875854
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c(N)n[nH]c2C(C)(C)C)cc1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)12-11(13(16)18-17-12)9-5-7-10(8-6-9)14(19)20-4/h5-8H,1-4H3,(H3,16,17,18)
InChIKeySBKHLCLBFBSVJL-UHFFFAOYSA-N
XLogP2.74
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate?
The IUPAC name of methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate (CID 68875854) is methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate?
The canonical SMILES for methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate is COC(=O)c1ccc(-c2c(N)n[nH]c2C(C)(C)C)cc1.
What is the InChIKey of methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate?
The InChIKey is SBKHLCLBFBSVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-15(2,3)12-11(13(16)18-17-12)9-5-7-10(8-6-9)14(19)20-4/h5-8H,1-4H3,(H3,16,17,18).
What are the key properties of methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate?
methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate has a molecular weight of 273.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-5-tert-butyl-1H-pyrazol-4-yl)benzoate is sourced from PubChem (CID 68875854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).