ethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate

C16H14FN5O3 — CID 7314805

IUPACethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Oc3ccccc3F)ncn2)c1N
InChIInChI=1S/C16H14FN5O3/c1-2-24-16(23)10-8-21-22(15(10)18)13-7-14(20-9-19-13)25-12-6-4-3-5-11(12)17/h3-9H,2,18H2,1H3
InChIKeyRRFPOXNBMHAEEG-UHFFFAOYSA-N
MW343.32 g/mol
LogP2.35
Rot. Bonds5

About ethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate

ethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate (PubChem CID 7314805) has the molecular formula C16H14FN5O3 and a molecular weight of 343.32 g/mol. Its IUPAC name is ethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
PubChem CID7314805
Molecular FormulaC16H14FN5O3
Molecular Weight343.32 g/mol
Exact Mass343.11
IUPAC Nameethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Oc3ccccc3F)ncn2)c1N
InChIInChI=1S/C16H14FN5O3/c1-2-24-16(23)10-8-21-22(15(10)18)13-7-14(20-9-19-13)25-12-6-4-3-5-11(12)17/h3-9H,2,18H2,1H3
InChIKeyRRFPOXNBMHAEEG-UHFFFAOYSA-N
XLogP2.35
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 52.35
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-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate (CID 7314805) is ethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(Oc3ccccc3F)ncn2)c1N.
What is the InChIKey of ethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is RRFPOXNBMHAEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O3/c1-2-24-16(23)10-8-21-22(15(10)18)13-7-14(20-9-19-13)25-12-6-4-3-5-11(12)17/h3-9H,2,18H2,1H3.
What are the key properties of ethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 343.32 g/mol, XLogP of 2.35, 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-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 7314805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).