ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate

C19H19N3O4 — CID 11624526

IUPACethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Oc3ccc(C)cc3O)cc2)c1N
InChIInChI=1S/C19H19N3O4/c1-3-25-19(24)15-11-21-22(18(15)20)13-5-7-14(8-6-13)26-17-9-4-12(2)10-16(17)23/h4-11,23H,3,20H2,1-2H3
InChIKeyKHOOCLRHWBMFKJ-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.44
Rot. Bonds5

About ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate (PubChem CID 11624526) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate
PubChem CID11624526
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Nameethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Oc3ccc(C)cc3O)cc2)c1N
InChIInChI=1S/C19H19N3O4/c1-3-25-19(24)15-11-21-22(18(15)20)13-5-7-14(8-6-13)26-17-9-4-12(2)10-16(17)23/h4-11,23H,3,20H2,1-2H3
InChIKeyKHOOCLRHWBMFKJ-UHFFFAOYSA-N
XLogP3.44
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate (CID 11624526) is ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(Oc3ccc(C)cc3O)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate?
The InChIKey is KHOOCLRHWBMFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-3-25-19(24)15-11-21-22(18(15)20)13-5-7-14(8-6-13)26-17-9-4-12(2)10-16(17)23/h4-11,23H,3,20H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[4-(2-hydroxy-4-methylphenoxy)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 11624526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).