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

C16H12Cl2N4O — CID 90454371

IUPAC5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cc(Cl)cc(Cl)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C16H12Cl2N4O/c1-8(2)13-14(9-3-11(17)5-12(18)4-9)21-15-10(6-19)7-20-22(15)16(13)23/h3-5,7-8,20H,1-2H3
InChIKeyYAKIULKJOAYVNY-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.99
Rot. Bonds2

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

5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454371) has the molecular formula C16H12Cl2N4O and a molecular weight of 347.21 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454371
Molecular FormulaC16H12Cl2N4O
Molecular Weight347.21 g/mol
Exact Mass346.04
IUPAC Name5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cc(Cl)cc(Cl)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C16H12Cl2N4O/c1-8(2)13-14(9-3-11(17)5-12(18)4-9)21-15-10(6-19)7-20-22(15)16(13)23/h3-5,7-8,20H,1-2H3
InChIKeyYAKIULKJOAYVNY-UHFFFAOYSA-N
XLogP3.99
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454641
5-(4-aminophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454741
5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454687
5-(1-methylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454574
5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454579
5-(dimethylamino)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 155522231
7-oxo-6-propan-2-yl-5-(3-pyrazol-1-ylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454849
5-(1-cyclopropylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 155533785
4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dimethyl-1-propan-2-ylpyrrole-2-carboxamide
CID 90454681
7-oxo-5-(1-phenylpyrazol-4-yl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454565
5-(1-benzylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454627
N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide
CID 90454752

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454371) is 5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2cc(Cl)cc(Cl)c2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is YAKIULKJOAYVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O/c1-8(2)13-14(9-3-11(17)5-12(18)4-9)21-15-10(6-19)7-20-22(15)16(13)23/h3-5,7-8,20H,1-2H3.
What are the key properties of 5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 347.21 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).