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

C16H16Cl2N4O — CID 120659511

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(Cl)cc2Cl)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H16Cl2N4O/c17-13-1-2-15(14(18)3-13)22-9-12(6-20-22)16(23)21-7-10-4-19-5-11(10)8-21/h1-3,6,9-11,19H,4-5,7-8H2/t10-,11+
InChIKeySXWMHHTWYVBBRE-PHIMTYICSA-N
MW351.24 g/mol
LogP2.47
Rot. Bonds2

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone (PubChem CID 120659511) has the molecular formula C16H16Cl2N4O and a molecular weight of 351.24 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
PubChem CID120659511
Molecular FormulaC16H16Cl2N4O
Molecular Weight351.24 g/mol
Exact Mass350.07
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(Cl)cc2Cl)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H16Cl2N4O/c17-13-1-2-15(14(18)3-13)22-9-12(6-20-22)16(23)21-7-10-4-19-5-11(10)8-21/h1-3,6,9-11,19H,4-5,7-8H2/t10-,11+
InChIKeySXWMHHTWYVBBRE-PHIMTYICSA-N
XLogP2.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.47
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-(2,4-dichlorophenyl)pyrazol-4-yl]methanone with MolForge

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119413440
2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid
CID 119178020
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
CID 124690973
1-(2,4-dichlorophenyl)-N-methyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide
CID 119554673
1-(2,4-dichlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]pyrazole-4-carboxamide;hydrochloride
CID 120947316
[1-(2,4-dichlorophenyl)pyrazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546934
[1-(2,4-dichlorophenyl)pyrazol-4-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859603
(3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695801
1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113823
1-(2,4-dichlorophenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119559418
1-(2,4-dichlorophenyl)-N-piperidin-4-yl-N-propylpyrazole-4-carboxamide;hydrochloride
CID 119826298
1-(2,4-dichlorophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119514691

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-(2,4-dichlorophenyl)pyrazol-4-yl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone (CID 120659511) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone is O=C(c1cnn(-c2ccc(Cl)cc2Cl)c1)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-(2,4-dichlorophenyl)pyrazol-4-yl]methanone?
The InChIKey is SXWMHHTWYVBBRE-PHIMTYICSA-N. The full InChI is InChI=1S/C16H16Cl2N4O/c17-13-1-2-15(14(18)3-13)22-9-12(6-20-22)16(23)21-7-10-4-19-5-11(10)8-21/h1-3,6,9-11,19H,4-5,7-8H2/t10-,11+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone has a molecular weight of 351.24 g/mol, XLogP of 2.47, 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-(2,4-dichlorophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 120659511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).