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

C16H13ClN4O — CID 90454817

IUPAC5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2ccc(Cl)cc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C16H13ClN4O/c1-9(2)13-14(10-3-5-12(17)6-4-10)20-15-11(7-18)8-19-21(15)16(13)22/h3-6,8-9,19H,1-2H3
InChIKeyVJANMGITPOOBAU-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.34
Rot. Bonds2

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

5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454817) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454817
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2ccc(Cl)cc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C16H13ClN4O/c1-9(2)13-14(10-3-5-12(17)6-4-10)20-15-11(7-18)8-19-21(15)16(13)22/h3-6,8-9,19H,1-2H3
InChIKeyVJANMGITPOOBAU-UHFFFAOYSA-N
XLogP3.34
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454817) is 5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2ccc(Cl)cc2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is VJANMGITPOOBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-9(2)13-14(10-3-5-12(17)6-4-10)20-15-11(7-18)8-19-21(15)16(13)22/h3-6,8-9,19H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 312.76 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).