[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride

C16H18Cl2N4O — CID 120660118

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccn(-c2cccc(Cl)c2)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H17ClN4O.ClH/c17-13-2-1-3-14(6-13)21-5-4-15(19-21)16(22)20-9-11-7-18-8-12(11)10-20;/h1-6,11-12,18H,7-10H2;1H/t11-,12+;
InChIKeyJNTUIWFSJXUPHO-IWKKHLOMSA-N
MW353.25 g/mol
LogP2.24
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride (PubChem CID 120660118) has the molecular formula C16H18Cl2N4O and a molecular weight of 353.25 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
PubChem CID120660118
Molecular FormulaC16H18Cl2N4O
Molecular Weight353.25 g/mol
Exact Mass352.09
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccn(-c2cccc(Cl)c2)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H17ClN4O.ClH/c17-13-2-1-3-14(6-13)21-5-4-15(19-21)16(22)20-9-11-7-18-8-12(11)10-20;/h1-6,11-12,18H,7-10H2;1H/t11-,12+;
InChIKeyJNTUIWFSJXUPHO-IWKKHLOMSA-N
XLogP2.24
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride with MolForge

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Related Compounds

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[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-chloroquinolin-2-yl)methanone;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride (CID 120660118) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride is Cl.O=C(c1ccn(-c2cccc(Cl)c2)n1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride?
The InChIKey is JNTUIWFSJXUPHO-IWKKHLOMSA-N. The full InChI is InChI=1S/C16H17ClN4O.ClH/c17-13-2-1-3-14(6-13)21-5-4-15(19-21)16(22)20-9-11-7-18-8-12(11)10-20;/h1-6,11-12,18H,7-10H2;1H/t11-,12+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride has a molecular weight of 353.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120660118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).