4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile

C21H16Cl2N4 — CID 123621576

IUPAC4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile
SMILESCc1nn2c(c1-c1ccc(Cl)cc1Cl)N=C(c1ccc(C#N)cc1)C(C)C2
InChIInChI=1S/C21H16Cl2N4/c1-12-11-27-21(25-20(12)15-5-3-14(10-24)4-6-15)19(13(2)26-27)17-8-7-16(22)9-18(17)23/h3-9,12H,11H2,1-2H3
InChIKeyMBENUXBTDPIDOZ-UHFFFAOYSA-N
MW395.29 g/mol
LogP5.81
Rot. Bonds2

About 4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile

4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile (PubChem CID 123621576) has the molecular formula C21H16Cl2N4 and a molecular weight of 395.29 g/mol. Its IUPAC name is 4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile
PubChem CID123621576
Molecular FormulaC21H16Cl2N4
Molecular Weight395.29 g/mol
Exact Mass394.08
IUPAC Name4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile
SMILESCc1nn2c(c1-c1ccc(Cl)cc1Cl)N=C(c1ccc(C#N)cc1)C(C)C2
InChIInChI=1S/C21H16Cl2N4/c1-12-11-27-21(25-20(12)15-5-3-14(10-24)4-6-15)19(13(2)26-27)17-8-7-16(22)9-18(17)23/h3-9,12H,11H2,1-2H3
InChIKeyMBENUXBTDPIDOZ-UHFFFAOYSA-N
XLogP5.81
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.29
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile with MolForge

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Related Compounds

7-(2,4-dichlorophenyl)-6-methylimidazo[2,1-e]pyrazol-3-one
CID 141219288
3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile
CID 15116022
2-amino-4-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-5-methylpyridine-3-carbonitrile
CID 3330133
3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile
CID 118978742
4-(2-chloro-4-ethynylphenyl)benzonitrile
CID 176507912
4-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzonitrile
CID 102168714
3-(2,4-dichlorophenyl)-5-hydroxybenzonitrile
CID 53220133
8-(2,4-dichlorophenyl)-2,7-dimethyl-N,N-dipropylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 10715520
2-amino-4-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3308725
4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile
CID 144910451
5-(4-cyanophenyl)-N-cyclohexyl-1-(2,4-dichlorophenyl)-N,4-dimethylpyrazole-3-carboxamide
CID 70646450
4-chloro-3-(3,4-dimethylphenyl)benzonitrile
CID 172914941

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile (CID 123621576) is 4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile is Cc1nn2c(c1-c1ccc(Cl)cc1Cl)N=C(c1ccc(C#N)cc1)C(C)C2.
What is the InChIKey of 4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile?
The InChIKey is MBENUXBTDPIDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4/c1-12-11-27-21(25-20(12)15-5-3-14(10-24)4-6-15)19(13(2)26-27)17-8-7-16(22)9-18(17)23/h3-9,12H,11H2,1-2H3.
What are the key properties of 4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile?
4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile has a molecular weight of 395.29 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dichlorophenyl)-2,6-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 123621576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).