ethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate

C16H15N5O3 — CID 850342

IUPACethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N
InChIInChI=1S/C16H15N5O3/c1-2-23-16(22)12-9-20-21(15(12)17)13-8-14(19-10-18-13)24-11-6-4-3-5-7-11/h3-10H,2,17H2,1H3
InChIKeyQIFVJCRDKWZATI-UHFFFAOYSA-N
MW325.33 g/mol
LogP2.21
Rot. Bonds5

About ethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate

ethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate (PubChem CID 850342) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is ethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate
PubChem CID850342
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Nameethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N
InChIInChI=1S/C16H15N5O3/c1-2-23-16(22)12-9-20-21(15(12)17)13-8-14(19-10-18-13)24-11-6-4-3-5-7-11/h3-10H,2,17H2,1H3
InChIKeyQIFVJCRDKWZATI-UHFFFAOYSA-N
XLogP2.21
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.21
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-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate (CID 850342) is ethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N.
What is the InChIKey of ethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate?
The InChIKey is QIFVJCRDKWZATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-2-23-16(22)12-9-20-21(15(12)17)13-8-14(19-10-18-13)24-11-6-4-3-5-7-11/h3-10H,2,17H2,1H3.
What are the key properties of ethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(6-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate has a molecular weight of 325.33 g/mol, XLogP of 2.21, 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-phenoxypyrimidin-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 850342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).