[(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

C22H28Cl2N5O2+ — CID 145315970

IUPAC[(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
SMILESCC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC([NH+](C)Cc4cc(Cl)ccc4Cl)C[C@H]3C2)c1
InChIInChI=1S/C22H27Cl2N5O2/c1-14(30)27(3)20-9-25-29(13-20)22(31)28-11-15-7-19(8-16(15)12-28)26(2)10-17-6-18(23)4-5-21(17)24/h4-6,9,13,15-16,19H,7-8,10-12H2,1-3H3/p+1/t15-,16+,19?
InChIKeyIUZYHPWQRIKNMP-MCPYQZEQSA-O
MW465.41 g/mol
LogP2.57
Rot. Bonds4

About [(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

[(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 (PubChem CID 145315970) has the molecular formula C22H28Cl2N5O2+ and a molecular weight of 465.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145315970
Molecular FormulaC22H28Cl2N5O2+
Molecular Weight465.41 g/mol
Exact Mass464.16
IUPAC Name[(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
SMILESCC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC([NH+](C)Cc4cc(Cl)ccc4Cl)C[C@H]3C2)c1
InChIInChI=1S/C22H27Cl2N5O2/c1-14(30)27(3)20-9-25-29(13-20)22(31)28-11-15-7-19(8-16(15)12-28)26(2)10-17-6-18(23)4-5-21(17)24/h4-6,9,13,15-16,19H,7-8,10-12H2,1-3H3/p+1/t15-,16+,19?
InChIKeyIUZYHPWQRIKNMP-MCPYQZEQSA-O
XLogP2.57
TPSA62.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC([NH+](C)Cc4cc(Cl)ccc4Cl)C[C@H]3C2)c1.
What is the InChIKey of [(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?
The InChIKey is IUZYHPWQRIKNMP-MCPYQZEQSA-O. The full InChI is InChI=1S/C22H27Cl2N5O2/c1-14(30)27(3)20-9-25-29(13-20)22(31)28-11-15-7-19(8-16(15)12-28)26(2)10-17-6-18(23)4-5-21(17)24/h4-6,9,13,15-16,19H,7-8,10-12H2,1-3H3/p+1/t15-,16+,19?.
What are the key properties of [(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?
[(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 has a molecular weight of 465.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145315970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).