[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone

C22H25ClN6OS — CID 145315974

IUPAC[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
SMILESCN(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(-c5nccs5)cc4Cl)CC3C2)c1
InChIInChI=1S/C22H25ClN6OS/c1-26(2)19-8-25-29(14-19)22(30)28-12-17-10-27(11-18(17)13-28)9-16-4-3-15(7-20(16)23)21-24-5-6-31-21/h3-8,14,17-18H,9-13H2,1-2H3
InChIKeyUPXZJVLUUCZQQQ-UHFFFAOYSA-N
MW457.00 g/mol
LogP3.76
Rot. Bonds4

About [2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone

[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone (PubChem CID 145315974) has the molecular formula C22H25ClN6OS and a molecular weight of 457.00 g/mol. Its IUPAC name is [2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
PubChem CID145315974
Molecular FormulaC22H25ClN6OS
Molecular Weight457.00 g/mol
Exact Mass456.15
IUPAC Name[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
SMILESCN(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(-c5nccs5)cc4Cl)CC3C2)c1
InChIInChI=1S/C22H25ClN6OS/c1-26(2)19-8-25-29(14-19)22(30)28-12-17-10-27(11-18(17)13-28)9-16-4-3-15(7-20(16)23)21-24-5-6-31-21/h3-8,14,17-18H,9-13H2,1-2H3
InChIKeyUPXZJVLUUCZQQQ-UHFFFAOYSA-N
XLogP3.76
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?
The IUPAC name of [2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone (CID 145315974) is [2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone.
What is the SMILES notation for [2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?
The canonical SMILES for [2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone is CN(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(-c5nccs5)cc4Cl)CC3C2)c1.
What is the InChIKey of [2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?
The InChIKey is UPXZJVLUUCZQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6OS/c1-26(2)19-8-25-29(14-19)22(30)28-12-17-10-27(11-18(17)13-28)9-16-4-3-15(7-20(16)23)21-24-5-6-31-21/h3-8,14,17-18H,9-13H2,1-2H3.
What are the key properties of [2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?
[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone has a molecular weight of 457.00 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 145315974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).