7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C22H18N4O2 — CID 118908415

IUPAC7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2ccc(Oc3ccccc3)cc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C22H18N4O2/c1-14(2)19-20(25-21-16(12-23)13-24-26(21)22(19)27)15-8-10-18(11-9-15)28-17-6-4-3-5-7-17/h3-11,13-14,24H,1-2H3
InChIKeyRLLIFEJQTRHGHU-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.48
Rot. Bonds4

About 7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 118908415) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID118908415
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2ccc(Oc3ccccc3)cc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C22H18N4O2/c1-14(2)19-20(25-21-16(12-23)13-24-26(21)22(19)27)15-8-10-18(11-9-15)28-17-6-4-3-5-7-17/h3-11,13-14,24H,1-2H3
InChIKeyRLLIFEJQTRHGHU-UHFFFAOYSA-N
XLogP4.48
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 118908415) is 7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2ccc(Oc3ccccc3)cc2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is RLLIFEJQTRHGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-14(2)19-20(25-21-16(12-23)13-24-26(21)22(19)27)15-8-10-18(11-9-15)28-17-6-4-3-5-7-17/h3-11,13-14,24H,1-2H3.
What are the key properties of 7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 370.41 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-5-(4-phenoxyphenyl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 118908415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).