ethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate

C17H17N5O3 — CID 850378

IUPACethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1N
InChIInChI=1S/C17H17N5O3/c1-3-24-17(23)13-9-21-22(16(13)18)14-8-15(20-10-19-14)25-12-6-4-5-11(2)7-12/h4-10H,3,18H2,1-2H3
InChIKeyOLVCIKCKVOVAMQ-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.52
Rot. Bonds5

About ethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate

ethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate (PubChem CID 850378) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is ethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
PubChem CID850378
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Nameethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1N
InChIInChI=1S/C17H17N5O3/c1-3-24-17(23)13-9-21-22(16(13)18)14-8-15(20-10-19-14)25-12-6-4-5-11(2)7-12/h4-10H,3,18H2,1-2H3
InChIKeyOLVCIKCKVOVAMQ-UHFFFAOYSA-N
XLogP2.52
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate (CID 850378) is ethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1N.
What is the InChIKey of ethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is OLVCIKCKVOVAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-3-24-17(23)13-9-21-22(16(13)18)14-8-15(20-10-19-14)25-12-6-4-5-11(2)7-12/h4-10H,3,18H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 850378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).