[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-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone

C24H27ClN6OS — CID 159883585

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-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone
SMILESC=C(C)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(-c5nccs5)cc4Cl)CC3C2)c1
InChIInChI=1S/C24H27ClN6OS/c1-16(2)28(3)21-9-27-31(15-21)24(32)30-13-19-11-29(12-20(19)14-30)10-18-5-4-17(8-22(18)25)23-26-6-7-33-23/h4-9,15,19-20H,1,10-14H2,2-3H3
InChIKeyJBKFDWFOYOXOJK-UHFFFAOYSA-N
MW483.04 g/mol
LogP4.66
Rot. Bonds5

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-[methyl(prop-1-en-2-yl)amino]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-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone (PubChem CID 159883585) has the molecular formula C24H27ClN6OS and a molecular weight of 483.04 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-[methyl(prop-1-en-2-yl)amino]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-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone
PubChem CID159883585
Molecular FormulaC24H27ClN6OS
Molecular Weight483.04 g/mol
Exact Mass482.17
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-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone
SMILESC=C(C)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(-c5nccs5)cc4Cl)CC3C2)c1
InChIInChI=1S/C24H27ClN6OS/c1-16(2)28(3)21-9-27-31(15-21)24(32)30-13-19-11-29(12-20(19)14-30)10-18-5-4-17(8-22(18)25)23-26-6-7-33-23/h4-9,15,19-20H,1,10-14H2,2-3H3
InChIKeyJBKFDWFOYOXOJK-UHFFFAOYSA-N
XLogP4.66
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.04
LogP ≤ 54.66
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-[methyl(prop-1-en-2-yl)amino]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-[methyl(prop-1-en-2-yl)amino]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-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone (CID 159883585) 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-[methyl(prop-1-en-2-yl)amino]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-[methyl(prop-1-en-2-yl)amino]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-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone is C=C(C)N(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-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone?
The InChIKey is JBKFDWFOYOXOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6OS/c1-16(2)28(3)21-9-27-31(15-21)24(32)30-13-19-11-29(12-20(19)14-30)10-18-5-4-17(8-22(18)25)23-26-6-7-33-23/h4-9,15,19-20H,1,10-14H2,2-3H3.
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-[methyl(prop-1-en-2-yl)amino]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-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone has a molecular weight of 483.04 g/mol, XLogP of 4.66, 5 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-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone is sourced from PubChem (CID 159883585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).