(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C27H25BrN4O3 — CID 98169590

IUPAC(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(N(C)C)cc4)NN(C(=O)c4cccc(Br)c4)[C@@H]3C2=O)cc1
InChIInChI=1S/C27H25BrN4O3/c1-16-7-11-21(12-8-16)31-26(34)22-23(17-9-13-20(14-10-17)30(2)3)29-32(24(22)27(31)35)25(33)18-5-4-6-19(28)15-18/h4-15,22-24,29H,1-3H3/t22-,23-,24+/m1/s1
InChIKeyYJWXLCQNNLSQFQ-SMIHKQSGSA-N
MW533.43 g/mol
LogP4.08
Rot. Bonds4

About (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98169590) has the molecular formula C27H25BrN4O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID98169590
Molecular FormulaC27H25BrN4O3
Molecular Weight533.43 g/mol
Exact Mass532.11
IUPAC Name(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(N(C)C)cc4)NN(C(=O)c4cccc(Br)c4)[C@@H]3C2=O)cc1
InChIInChI=1S/C27H25BrN4O3/c1-16-7-11-21(12-8-16)31-26(34)22-23(17-9-13-20(14-10-17)30(2)3)29-32(24(22)27(31)35)25(33)18-5-4-6-19(28)15-18/h4-15,22-24,29H,1-3H3/t22-,23-,24+/m1/s1
InChIKeyYJWXLCQNNLSQFQ-SMIHKQSGSA-N
XLogP4.08
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98169590) is (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(N(C)C)cc4)NN(C(=O)c4cccc(Br)c4)[C@@H]3C2=O)cc1.
What is the InChIKey of (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is YJWXLCQNNLSQFQ-SMIHKQSGSA-N. The full InChI is InChI=1S/C27H25BrN4O3/c1-16-7-11-21(12-8-16)31-26(34)22-23(17-9-13-20(14-10-17)30(2)3)29-32(24(22)27(31)35)25(33)18-5-4-6-19(28)15-18/h4-15,22-24,29H,1-3H3/t22-,23-,24+/m1/s1.
What are the key properties of (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 533.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98169590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).