N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

C21H26ClN5O2 — CID 138716611

IUPACN-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(NCc4cccc(Cl)c4)C[C@H]3C2)c1
InChIInChI=1S/C21H26ClN5O2/c1-14(28)25(2)20-10-24-27(13-20)21(29)26-11-16-7-19(8-17(16)12-26)23-9-15-4-3-5-18(22)6-15/h3-6,10,13,16-17,19,23H,7-9,11-12H2,1-2H3/t16-,17+,19?
InChIKeyXSHUYZIADHKKLW-JJTKIYQPSA-N
MW415.93 g/mol
LogP2.99
Rot. Bonds4

About N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (PubChem CID 138716611) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
PubChem CID138716611
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC NameN-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(NCc4cccc(Cl)c4)C[C@H]3C2)c1
InChIInChI=1S/C21H26ClN5O2/c1-14(28)25(2)20-10-24-27(13-20)21(29)26-11-16-7-19(8-17(16)12-26)23-9-15-4-3-5-18(22)6-15/h3-6,10,13,16-17,19,23H,7-9,11-12H2,1-2H3/t16-,17+,19?
InChIKeyXSHUYZIADHKKLW-JJTKIYQPSA-N
XLogP2.99
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide with MolForge

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Related Compounds

[(3aR,6aS)-2-[4-[acetyl(methyl)amino]pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(2,5-dichlorophenyl)methyl]-methylazanium
CID 145315970
N-methyl-N-[1-[2-[(3-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 135375571
[(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-[[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
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
acetaldehyde;[2-[(3-chloro-5-phenylmethoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
CID 145316084
2-[4-[4-[[5-[4-[acetyl(methyl)amino]pyrazole-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-chlorophenyl]morpholin-2-yl]-N-methyl-N-[1-[2-[(4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 145316152
[2-[(3,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 145315914
1-[(3aR,6aS)-5-[methyl-[(3-phenoxyphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxylic acid
CID 139417593
(4-aminopyrazol-1-yl)-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 145315953
N-[1-(2,7-diazaspiro[3.5]nonane-2-carbonyl)pyrazol-4-yl]-N-methylacetamide
CID 135375691

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (CID 138716611) is N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is CC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(NCc4cccc(Cl)c4)C[C@H]3C2)c1.
What is the InChIKey of N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The InChIKey is XSHUYZIADHKKLW-JJTKIYQPSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-14(28)25(2)20-10-24-27(13-20)21(29)26-11-16-7-19(8-17(16)12-26)23-9-15-4-3-5-18(22)6-15/h3-6,10,13,16-17,19,23H,7-9,11-12H2,1-2H3/t16-,17+,19?.
What are the key properties of N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide has a molecular weight of 415.93 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 138716611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).