3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C43H43Cl2N7O8 — CID 159178054

IUPAC3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(-c2cn3ncc(Cl)c3c(=O)[nH]2)cc1OC.COc1ccc([C@@H](C)N2C[C@H]([C@@H](C)Oc3nc(-c4ccc(OC)c(OC)c4)cn4ncc(Cl)c34)CC2=O)cc1
InChIInChI=1S/C29H31ClN4O5.C14H12ClN3O3/c1-17(19-6-9-22(36-3)10-7-19)33-15-21(13-27(33)35)18(2)39-29-28-23(30)14-31-34(28)16-24(32-29)20-8-11-25(37-4)26(12-20)38-5;1-20-11-4-3-8(5-12(11)21-2)10-7-18-13(14(19)17-10)9(15)6-16-18/h6-12,14,16-18,21H,13,15H2,1-5H3;3-7H,1-2H3,(H,17,19)/t17-,18-,21-;/m1./s1
InChIKeyKMNOKQZZFXESFC-FPEYSQNYSA-N
MW856.76 g/mol
LogP7.81
Rot. Bonds12

About 3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 159178054) has the molecular formula C43H43Cl2N7O8 and a molecular weight of 856.76 g/mol. Its IUPAC name is 3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID159178054
Molecular FormulaC43H43Cl2N7O8
Molecular Weight856.76 g/mol
Exact Mass855.26
IUPAC Name3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(-c2cn3ncc(Cl)c3c(=O)[nH]2)cc1OC.COc1ccc([C@@H](C)N2C[C@H]([C@@H](C)Oc3nc(-c4ccc(OC)c(OC)c4)cn4ncc(Cl)c34)CC2=O)cc1
InChIInChI=1S/C29H31ClN4O5.C14H12ClN3O3/c1-17(19-6-9-22(36-3)10-7-19)33-15-21(13-27(33)35)18(2)39-29-28-23(30)14-31-34(28)16-24(32-29)20-8-11-25(37-4)26(12-20)38-5;1-20-11-4-3-8(5-12(11)21-2)10-7-18-13(14(19)17-10)9(15)6-16-18/h6-12,14,16-18,21H,13,15H2,1-5H3;3-7H,1-2H3,(H,17,19)/t17-,18-,21-;/m1./s1
InChIKeyKMNOKQZZFXESFC-FPEYSQNYSA-N
XLogP7.81
TPSA156.04 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.76
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 159178054) is 3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc(-c2cn3ncc(Cl)c3c(=O)[nH]2)cc1OC.COc1ccc([C@@H](C)N2C[C@H]([C@@H](C)Oc3nc(-c4ccc(OC)c(OC)c4)cn4ncc(Cl)c34)CC2=O)cc1.
What is the InChIKey of 3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is KMNOKQZZFXESFC-FPEYSQNYSA-N. The full InChI is InChI=1S/C29H31ClN4O5.C14H12ClN3O3/c1-17(19-6-9-22(36-3)10-7-19)33-15-21(13-27(33)35)18(2)39-29-28-23(30)14-31-34(28)16-24(32-29)20-8-11-25(37-4)26(12-20)38-5;1-20-11-4-3-8(5-12(11)21-2)10-7-18-13(14(19)17-10)9(15)6-16-18/h6-12,14,16-18,21H,13,15H2,1-5H3;3-7H,1-2H3,(H,17,19)/t17-,18-,21-;/m1./s1.
What are the key properties of 3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 856.76 g/mol, XLogP of 7.81, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;(4R)-4-[(1R)-1-[3-chloro-6-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 159178054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).