1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide

C80H93Cl6N17O3 — CID 162022500

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide
SMILESCC1CC(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCCC1CO.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CCCC4CCC(N)=O)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CCCC4CO)C(C)C3)cnc12
InChIInChI=1S/C28H34Cl2N6O.C26H28Cl2N6O.C26H31Cl2N5O/c1-16-13-19(6-10-25(16)35-12-4-5-21(35)8-11-26(31)37)24-15-32-27-17(2)34-36(28(27)33-24)18(3)22-9-7-20(29)14-23(22)30;1-15-10-17(5-8-24(15)33-9-3-4-19(33)14-35)23-13-30-25-22(12-29)32-34(26(25)31-23)16(2)20-7-6-18(27)11-21(20)28;1-15-11-18(6-9-24(15)32-10-4-5-20(32)14-34)23-13-29-25-16(2)31-33(26(25)30-23)17(3)21-8-7-19(27)12-22(21)28/h6-7,9,14-16,18,21,25H,4-5,8,10-13H2,1-3H3,(H2,31,37);5-7,11,13,15-16,19,24,35H,3-4,8-10,14H2,1-2H3;6-8,12-13,15,17,20,24,34H,4-5,9-11,14H2,1-3H3
InChIKeyYUXUPCOUYGRTIL-UHFFFAOYSA-N
MW1553.46 g/mol
LogP16.90
Rot. Bonds17

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide

1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide (PubChem CID 162022500) has the molecular formula C80H93Cl6N17O3 and a molecular weight of 1553.46 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide
PubChem CID162022500
Molecular FormulaC80H93Cl6N17O3
Molecular Weight1553.46 g/mol
Exact Mass1549.58
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide
SMILESCC1CC(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCCC1CO.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CCCC4CCC(N)=O)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CCCC4CO)C(C)C3)cnc12
InChIInChI=1S/C28H34Cl2N6O.C26H28Cl2N6O.C26H31Cl2N5O/c1-16-13-19(6-10-25(16)35-12-4-5-21(35)8-11-26(31)37)24-15-32-27-17(2)34-36(28(27)33-24)18(3)22-9-7-20(29)14-23(22)30;1-15-10-17(5-8-24(15)33-9-3-4-19(33)14-35)23-13-30-25-22(12-29)32-34(26(25)31-23)16(2)20-7-6-18(27)11-21(20)28;1-15-11-18(6-9-24(15)32-10-4-5-20(32)14-34)23-13-29-25-16(2)31-33(26(25)30-23)17(3)21-8-7-19(27)12-22(21)28/h6-7,9,14-16,18,21,25H,4-5,8,10-13H2,1-3H3,(H2,31,37);5-7,11,13,15-16,19,24,35H,3-4,8-10,14H2,1-2H3;6-8,12-13,15,17,20,24,34H,4-5,9-11,14H2,1-3H3
InChIKeyYUXUPCOUYGRTIL-UHFFFAOYSA-N
XLogP16.90
TPSA247.86 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.46
LogP ≤ 516.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide (CID 162022500) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide is CC1CC(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCCC1CO.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CCCC4CCC(N)=O)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CCCC4CO)C(C)C3)cnc12.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide?
The InChIKey is YUXUPCOUYGRTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N6O.C26H28Cl2N6O.C26H31Cl2N5O/c1-16-13-19(6-10-25(16)35-12-4-5-21(35)8-11-26(31)37)24-15-32-27-17(2)34-36(28(27)33-24)18(3)22-9-7-20(29)14-23(22)30;1-15-10-17(5-8-24(15)33-9-3-4-19(33)14-35)23-13-30-25-22(12-29)32-34(26(25)31-23)16(2)20-7-6-18(27)11-21(20)28;1-15-11-18(6-9-24(15)32-10-4-5-20(32)14-34)23-13-29-25-16(2)31-33(26(25)30-23)17(3)21-8-7-19(27)12-22(21)28/h6-7,9,14-16,18,21,25H,4-5,8,10-13H2,1-3H3,(H2,31,37);5-7,11,13,15-16,19,24,35H,3-4,8-10,14H2,1-2H3;6-8,12-13,15,17,20,24,34H,4-5,9-11,14H2,1-3H3.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide?
1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide has a molecular weight of 1553.46 g/mol, XLogP of 16.90, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[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;3-[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]propanamide is sourced from PubChem (CID 162022500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).