5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C23H27ClN4O2 — CID 162034082

IUPAC5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESNC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)CC13CCC(CC1)CC3)CC2
InChIInChI=1S/C23H27ClN4O2/c24-17-3-1-2-16(12-17)21-20(22(25)30)18-14-27(10-11-28(18)26-21)19(29)13-23-7-4-15(5-8-23)6-9-23/h1-3,12,15H,4-11,13-14H2,(H2,25,30)
InChIKeyYWKKENDSIGYKPF-UHFFFAOYSA-N
MW426.95 g/mol
LogP4.01
Rot. Bonds4

About 5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 162034082) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID162034082
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESNC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)CC13CCC(CC1)CC3)CC2
InChIInChI=1S/C23H27ClN4O2/c24-17-3-1-2-16(12-17)21-20(22(25)30)18-14-27(10-11-28(18)26-21)19(29)13-23-7-4-15(5-8-23)6-9-23/h1-3,12,15H,4-11,13-14H2,(H2,25,30)
InChIKeyYWKKENDSIGYKPF-UHFFFAOYSA-N
XLogP4.01
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of 5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 162034082) is 5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for 5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for 5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is NC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)CC13CCC(CC1)CC3)CC2.
What is the InChIKey of 5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is YWKKENDSIGYKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c24-17-3-1-2-16(12-17)21-20(22(25)30)18-14-27(10-11-28(18)26-21)19(29)13-23-7-4-15(5-8-23)6-9-23/h1-3,12,15H,4-11,13-14H2,(H2,25,30).
What are the key properties of 5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 162034082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).