2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile

C15H11ClN4O2 — CID 90111475

IUPAC2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile
SMILESCOc1cc(-c2cc(=O)n3[nH]cc(CC#N)c3n2)ccc1Cl
InChIInChI=1S/C15H11ClN4O2/c1-22-13-6-9(2-3-11(13)16)12-7-14(21)20-15(19-12)10(4-5-17)8-18-20/h2-3,6-8,18H,4H2,1H3
InChIKeyPYUZWBMAOYFIHQ-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.42
Rot. Bonds3

About 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile

2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile (PubChem CID 90111475) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile
PubChem CID90111475
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile
SMILESCOc1cc(-c2cc(=O)n3[nH]cc(CC#N)c3n2)ccc1Cl
InChIInChI=1S/C15H11ClN4O2/c1-22-13-6-9(2-3-11(13)16)12-7-14(21)20-15(19-12)10(4-5-17)8-18-20/h2-3,6-8,18H,4H2,1H3
InChIKeyPYUZWBMAOYFIHQ-UHFFFAOYSA-N
XLogP2.42
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile?
The IUPAC name of 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile (CID 90111475) is 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile?
The canonical SMILES for 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile is COc1cc(-c2cc(=O)n3[nH]cc(CC#N)c3n2)ccc1Cl.
What is the InChIKey of 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile?
The InChIKey is PYUZWBMAOYFIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c1-22-13-6-9(2-3-11(13)16)12-7-14(21)20-15(19-12)10(4-5-17)8-18-20/h2-3,6-8,18H,4H2,1H3.
What are the key properties of 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile?
2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile has a molecular weight of 314.73 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetonitrile is sourced from PubChem (CID 90111475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).