5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C18H18N4O2 — CID 118908419

IUPAC5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCOc1cccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)c1
InChIInChI=1S/C18H18N4O2/c1-4-24-14-7-5-6-12(8-14)16-15(11(2)3)18(23)22-17(21-16)13(9-19)10-20-22/h5-8,10-11,20H,4H2,1-3H3
InChIKeySQFYQWFAQSPEFS-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.08
Rot. Bonds4

About 5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 118908419) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID118908419
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCOc1cccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)c1
InChIInChI=1S/C18H18N4O2/c1-4-24-14-7-5-6-12(8-14)16-15(11(2)3)18(23)22-17(21-16)13(9-19)10-20-22/h5-8,10-11,20H,4H2,1-3H3
InChIKeySQFYQWFAQSPEFS-UHFFFAOYSA-N
XLogP3.08
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 118908419) is 5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCOc1cccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)c1.
What is the InChIKey of 5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is SQFYQWFAQSPEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-4-24-14-7-5-6-12(8-14)16-15(11(2)3)18(23)22-17(21-16)13(9-19)10-20-22/h5-8,10-11,20H,4H2,1-3H3.
What are the key properties of 5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 118908419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).