ethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate

C13H16N4O2 — CID 23546013

IUPACethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate
SMILESCCOC(=O)CCCc1nccc(-n2cccn2)n1
InChIInChI=1S/C13H16N4O2/c1-2-19-13(18)6-3-5-11-14-9-7-12(16-11)17-10-4-8-15-17/h4,7-10H,2-3,5-6H2,1H3
InChIKeyFCEMPZIPUCWJCD-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.55
Rot. Bonds6

About ethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate

ethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate (PubChem CID 23546013) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is ethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate
PubChem CID23546013
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Nameethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate
SMILESCCOC(=O)CCCc1nccc(-n2cccn2)n1
InChIInChI=1S/C13H16N4O2/c1-2-19-13(18)6-3-5-11-14-9-7-12(16-11)17-10-4-8-15-17/h4,7-10H,2-3,5-6H2,1H3
InChIKeyFCEMPZIPUCWJCD-UHFFFAOYSA-N
XLogP1.55
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate?
The IUPAC name of ethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate (CID 23546013) is ethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate?
The canonical SMILES for ethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate is CCOC(=O)CCCc1nccc(-n2cccn2)n1.
What is the InChIKey of ethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate?
The InChIKey is FCEMPZIPUCWJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-19-13(18)6-3-5-11-14-9-7-12(16-11)17-10-4-8-15-17/h4,7-10H,2-3,5-6H2,1H3.
What are the key properties of ethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate?
ethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate has a molecular weight of 260.30 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-pyrazol-1-ylpyrimidin-2-yl)butanoate is sourced from PubChem (CID 23546013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).