ethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate

C20H21N3O2 — CID 22510880

IUPACethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cn[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H21N3O2/c1-3-25-20(24)16-8-10-18(11-9-16)21-12-17-13-22-23-19(17)15-6-4-14(2)5-7-15/h4-11,13,21H,3,12H2,1-2H3,(H,22,23)
InChIKeySHSXONJFUOGXNC-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.17
Rot. Bonds6

About ethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate

ethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate (PubChem CID 22510880) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is ethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate
PubChem CID22510880
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Nameethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cn[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H21N3O2/c1-3-25-20(24)16-8-10-18(11-9-16)21-12-17-13-22-23-19(17)15-6-4-14(2)5-7-15/h4-11,13,21H,3,12H2,1-2H3,(H,22,23)
InChIKeySHSXONJFUOGXNC-UHFFFAOYSA-N
XLogP4.17
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate?
The IUPAC name of ethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate (CID 22510880) is ethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate?
The canonical SMILES for ethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate is CCOC(=O)c1ccc(NCc2cn[nH]c2-c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate?
The InChIKey is SHSXONJFUOGXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-3-25-20(24)16-8-10-18(11-9-16)21-12-17-13-22-23-19(17)15-6-4-14(2)5-7-15/h4-11,13,21H,3,12H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate?
ethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate has a molecular weight of 335.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]benzoate is sourced from PubChem (CID 22510880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).