propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate

C15H19N3O2 — CID 50889004

IUPACpropan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OC(C)C)cc2)c(C)c1N
InChIInChI=1S/C15H19N3O2/c1-9(2)20-15(19)12-5-7-13(8-6-12)18-11(4)14(16)10(3)17-18/h5-9H,16H2,1-4H3
InChIKeyBQOPHKZRDLECTH-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.64
Rot. Bonds3

About propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate

propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 50889004) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID50889004
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namepropan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OC(C)C)cc2)c(C)c1N
InChIInChI=1S/C15H19N3O2/c1-9(2)20-15(19)12-5-7-13(8-6-12)18-11(4)14(16)10(3)17-18/h5-9H,16H2,1-4H3
InChIKeyBQOPHKZRDLECTH-UHFFFAOYSA-N
XLogP2.64
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-amine
CID 39247651
propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 75416841
1-(4-bromophenyl)-3,5-dimethylpyrazol-4-amine
CID 39365314
propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760299
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 40985878
ethyl 4-(5-amino-3-propan-2-ylpyrazol-1-yl)benzoate
CID 58945244
ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 84760452
propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
CID 91676255
propan-2-yl 4-acetylbenzoate
CID 10878303
ethyl 4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzoate
CID 84760313

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate (CID 50889004) is propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate is Cc1nn(-c2ccc(C(=O)OC(C)C)cc2)c(C)c1N.
What is the InChIKey of propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is BQOPHKZRDLECTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9(2)20-15(19)12-5-7-13(8-6-12)18-11(4)14(16)10(3)17-18/h5-9H,16H2,1-4H3.
What are the key properties of propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate?
propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 273.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 50889004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).