N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide

C20H23ClFN5O2 — CID 135375641

IUPACN-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(F)c(Cl)c4)CC3C2)c1
InChIInChI=1S/C20H23ClFN5O2/c1-13(28)24(2)17-6-23-27(12-17)20(29)26-10-15-8-25(9-16(15)11-26)7-14-3-4-19(22)18(21)5-14/h3-6,12,15-16H,7-11H2,1-2H3
InChIKeyKWSMLCBRTAIGER-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.69
Rot. Bonds3

About N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide

N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide (PubChem CID 135375641) has the molecular formula C20H23ClFN5O2 and a molecular weight of 419.89 g/mol. Its IUPAC name is N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
PubChem CID135375641
Molecular FormulaC20H23ClFN5O2
Molecular Weight419.89 g/mol
Exact Mass419.15
IUPAC NameN-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(F)c(Cl)c4)CC3C2)c1
InChIInChI=1S/C20H23ClFN5O2/c1-13(28)24(2)17-6-23-27(12-17)20(29)26-10-15-8-25(9-16(15)11-26)7-14-3-4-19(22)18(21)5-14/h3-6,12,15-16H,7-11H2,1-2H3
InChIKeyKWSMLCBRTAIGER-UHFFFAOYSA-N
XLogP2.69
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide (CID 135375641) is N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide is CC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(F)c(Cl)c4)CC3C2)c1.
What is the InChIKey of N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The InChIKey is KWSMLCBRTAIGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O2/c1-13(28)24(2)17-6-23-27(12-17)20(29)26-10-15-8-25(9-16(15)11-26)7-14-3-4-19(22)18(21)5-14/h3-6,12,15-16H,7-11H2,1-2H3.
What are the key properties of N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide has a molecular weight of 419.89 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 135375641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).