1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone

C22H22ClN5O2S — CID 159831590

IUPAC1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2C[C@H]3CN(Cc4ccc(Cl)c(-c5nccs5)c4)C[C@H]3C2)n1
InChIInChI=1S/C22H22ClN5O2S/c1-14(29)20-4-6-28(25-20)22(30)27-12-16-10-26(11-17(16)13-27)9-15-2-3-19(23)18(8-15)21-24-5-7-31-21/h2-8,16-17H,9-13H2,1H3/t16-,17+
InChIKeyHRBCMZJULYHFNB-CALCHBBNSA-N
MW455.97 g/mol
LogP3.89
Rot. Bonds4

About 1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone

1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 159831590) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
PubChem CID159831590
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2C[C@H]3CN(Cc4ccc(Cl)c(-c5nccs5)c4)C[C@H]3C2)n1
InChIInChI=1S/C22H22ClN5O2S/c1-14(29)20-4-6-28(25-20)22(30)27-12-16-10-26(11-17(16)13-27)9-15-2-3-19(23)18(8-15)21-24-5-7-31-21/h2-8,16-17H,9-13H2,1H3/t16-,17+
InChIKeyHRBCMZJULYHFNB-CALCHBBNSA-N
XLogP3.89
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone (CID 159831590) is 1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2C[C@H]3CN(Cc4ccc(Cl)c(-c5nccs5)c4)C[C@H]3C2)n1.
What is the InChIKey of 1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is HRBCMZJULYHFNB-CALCHBBNSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-14(29)20-4-6-28(25-20)22(30)27-12-16-10-26(11-17(16)13-27)9-15-2-3-19(23)18(8-15)21-24-5-7-31-21/h2-8,16-17H,9-13H2,1H3/t16-,17+.
What are the key properties of 1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 455.97 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3aS,6aR)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 159831590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).