1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane

C25H29Cl2N5 — CID 142303126

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane
SMILESCC1CC=C(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1C.CCC
InChIInChI=1S/C22H21Cl2N5.C3H8/c1-12-4-5-15(8-13(12)2)20-11-26-21-19(10-25)28-29(22(21)27-20)14(3)17-7-6-16(23)9-18(17)24;1-3-2/h5-7,9,11-14H,4,8H2,1-3H3;3H2,1-2H3
InChIKeyKLRHMROFINBFFW-UHFFFAOYSA-N
MW470.45 g/mol
LogP7.48
Rot. Bonds3

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane

1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane (PubChem CID 142303126) has the molecular formula C25H29Cl2N5 and a molecular weight of 470.45 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane
PubChem CID142303126
Molecular FormulaC25H29Cl2N5
Molecular Weight470.45 g/mol
Exact Mass469.18
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane
SMILESCC1CC=C(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1C.CCC
InChIInChI=1S/C22H21Cl2N5.C3H8/c1-12-4-5-15(8-13(12)2)20-11-26-21-19(10-25)28-29(22(21)27-20)14(3)17-7-6-16(23)9-18(17)24;1-3-2/h5-7,9,11-14H,4,8H2,1-3H3;3H2,1-2H3
InChIKeyKLRHMROFINBFFW-UHFFFAOYSA-N
XLogP7.48
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 146168058
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134325033
1-[(6S)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 134339419
1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 134335306
N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide
CID 134335365
3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
CID 134324775
6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134210914
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134339280
1-[1-(2,4-dichlorophenyl)ethyl]-6-[(3S,4R)-3-methyl-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134324900
N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide
CID 134341323
4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one
CID 134324950
[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol
CID 134335299

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane (CID 142303126) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane is CC1CC=C(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1C.CCC.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane?
The InChIKey is KLRHMROFINBFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5.C3H8/c1-12-4-5-15(8-13(12)2)20-11-26-21-19(10-25)28-29(22(21)27-20)14(3)17-7-6-16(23)9-18(17)24;1-3-2/h5-7,9,11-14H,4,8H2,1-3H3;3H2,1-2H3.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane?
1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane has a molecular weight of 470.45 g/mol, XLogP of 7.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane is sourced from PubChem (CID 142303126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).