2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one

C28H24Cl2FN3O — CID 71586461

IUPAC2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCc1cc(Cl)ccc1C1c2c(nn(Cc3ccccc3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
InChIInChI=1S/C28H24Cl2FN3O/c1-16(2)26-23-25(32-33(26)15-18-8-5-4-6-9-18)28(35)34(22-11-7-10-21(30)24(22)31)27(23)20-13-12-19(29)14-17(20)3/h4-14,16,27H,15H2,1-3H3
InChIKeyWPSSCIDRUBTKAN-UHFFFAOYSA-N
MW508.42 g/mol
LogP7.56
Rot. Bonds5

About 2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one

2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 71586461) has the molecular formula C28H24Cl2FN3O and a molecular weight of 508.42 g/mol. Its IUPAC name is 2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID71586461
Molecular FormulaC28H24Cl2FN3O
Molecular Weight508.42 g/mol
Exact Mass507.13
IUPAC Name2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCc1cc(Cl)ccc1C1c2c(nn(Cc3ccccc3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
InChIInChI=1S/C28H24Cl2FN3O/c1-16(2)26-23-25(32-33(26)15-18-8-5-4-6-9-18)28(35)34(22-11-7-10-21(30)24(22)31)27(23)20-13-12-19(29)14-17(20)3/h4-14,16,27H,15H2,1-3H3
InChIKeyWPSSCIDRUBTKAN-UHFFFAOYSA-N
XLogP7.56
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 71586461) is 2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is Cc1cc(Cl)ccc1C1c2c(nn(Cc3ccccc3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F.
What is the InChIKey of 2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is WPSSCIDRUBTKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN3O/c1-16(2)26-23-25(32-33(26)15-18-8-5-4-6-9-18)28(35)34(22-11-7-10-21(30)24(22)31)27(23)20-13-12-19(29)14-17(20)3/h4-14,16,27H,15H2,1-3H3.
What are the key properties of 2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 508.42 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 71586461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).