N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide

C21H24ClN5O3 — CID 135375736

IUPACN-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide
SMILESCC(=O)N(C)C(=O)c1cnn(C(=O)N2CC3CN(Cc4ccccc4Cl)CC3C2)c1
InChIInChI=1S/C21H24ClN5O3/c1-14(28)24(2)20(29)16-7-23-27(13-16)21(30)26-11-17-9-25(10-18(17)12-26)8-15-5-3-4-6-19(15)22/h3-7,13,17-18H,8-12H2,1-2H3
InChIKeyVDZLGWZPJNNJPP-UHFFFAOYSA-N
MW429.91 g/mol
LogP2.19
Rot. Bonds3

About N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide

N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide (PubChem CID 135375736) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide
PubChem CID135375736
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC NameN-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide
SMILESCC(=O)N(C)C(=O)c1cnn(C(=O)N2CC3CN(Cc4ccccc4Cl)CC3C2)c1
InChIInChI=1S/C21H24ClN5O3/c1-14(28)24(2)20(29)16-7-23-27(13-16)21(30)26-11-17-9-25(10-18(17)12-26)8-15-5-3-4-6-19(15)22/h3-7,13,17-18H,8-12H2,1-2H3
InChIKeyVDZLGWZPJNNJPP-UHFFFAOYSA-N
XLogP2.19
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-[(2,3-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 135375660
N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 135375930
N-methyl-N-[1-[2-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 135375972
N-[1-[2-[[2-chloro-4-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 145315957
N-[1-[2-[(2-chloro-4-pyrimidin-5-yloxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 135375556
[(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone
CID 145315865
N-[1-[2-[(3,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 135375830
[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
(4-methylpyrazol-1-yl)-[2-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 157335876
N-methyl-1-[2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide
CID 149217353
[2-[[4-chloro-2-(diethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 145315861
N-[1-[2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide;N-[1-[2-[(3,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 145315961

Frequently Asked Questions

What is the IUPAC name of N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide?
The IUPAC name of N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide (CID 135375736) is N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide?
The canonical SMILES for N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide is CC(=O)N(C)C(=O)c1cnn(C(=O)N2CC3CN(Cc4ccccc4Cl)CC3C2)c1.
What is the InChIKey of N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide?
The InChIKey is VDZLGWZPJNNJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-14(28)24(2)20(29)16-7-23-27(13-16)21(30)26-11-17-9-25(10-18(17)12-26)8-15-5-3-4-6-19(15)22/h3-7,13,17-18H,8-12H2,1-2H3.
What are the key properties of N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide?
N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide has a molecular weight of 429.91 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 135375736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).