1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine

C24H30Cl2N6 — CID 134325215

IUPAC1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCC4)[C@H](C)C3)cnc12
InChIInChI=1S/C24H30Cl2N6/c1-15-14-31(11-8-21(15)30-9-4-5-10-30)22-13-27-23-16(2)29-32(24(23)28-22)17(3)19-7-6-18(25)12-20(19)26/h6-7,12-13,15,17,21H,4-5,8-11,14H2,1-3H3/t15-,17-,21+/m1/s1
InChIKeyYQICYDCFFICKTJ-CEQIKUNHSA-N
MW473.45 g/mol
LogP5.36
Rot. Bonds4

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine (PubChem CID 134325215) has the molecular formula C24H30Cl2N6 and a molecular weight of 473.45 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine
PubChem CID134325215
Molecular FormulaC24H30Cl2N6
Molecular Weight473.45 g/mol
Exact Mass472.19
IUPAC Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCC4)[C@H](C)C3)cnc12
InChIInChI=1S/C24H30Cl2N6/c1-15-14-31(11-8-21(15)30-9-4-5-10-30)22-13-27-23-16(2)29-32(24(23)28-22)17(3)19-7-6-18(25)12-20(19)26/h6-7,12-13,15,17,21H,4-5,8-11,14H2,1-3H3/t15-,17-,21+/m1/s1
InChIKeyYQICYDCFFICKTJ-CEQIKUNHSA-N
XLogP5.36
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine (CID 134325215) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCC4)[C@H](C)C3)cnc12.
What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The InChIKey is YQICYDCFFICKTJ-CEQIKUNHSA-N. The full InChI is InChI=1S/C24H30Cl2N6/c1-15-14-31(11-8-21(15)30-9-4-5-10-30)22-13-27-23-16(2)29-32(24(23)28-22)17(3)19-7-6-18(25)12-20(19)26/h6-7,12-13,15,17,21H,4-5,8-11,14H2,1-3H3/t15-,17-,21+/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine?
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine has a molecular weight of 473.45 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 134325215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).