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

C31H25Cl2FN4O2 — CID 78122146

IUPAC4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one
SMILESCc1cc(Cl)ccc1C1c2c(nn(CC3=CC(=O)N=C4C=CC=CC34)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
InChIInChI=1S/C31H25Cl2FN4O2/c1-16(2)29-26-28(36-37(29)15-18-14-25(39)35-23-9-5-4-7-21(18)23)31(40)38(24-10-6-8-22(33)27(24)34)30(26)20-12-11-19(32)13-17(20)3/h4-14,16,21,30H,15H2,1-3H3
InChIKeyRTYCNOVQESAXHJ-UHFFFAOYSA-N
MW575.47 g/mol
LogP7.16
Rot. Bonds5

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

4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one (PubChem CID 78122146) has the molecular formula C31H25Cl2FN4O2 and a molecular weight of 575.47 g/mol. Its IUPAC name is 4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one.

Molecular Properties

Compound Name4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one
PubChem CID78122146
Molecular FormulaC31H25Cl2FN4O2
Molecular Weight575.47 g/mol
Exact Mass574.13
IUPAC Name4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one
SMILESCc1cc(Cl)ccc1C1c2c(nn(CC3=CC(=O)N=C4C=CC=CC34)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
InChIInChI=1S/C31H25Cl2FN4O2/c1-16(2)29-26-28(36-37(29)15-18-14-25(39)35-23-9-5-4-7-21(18)23)31(40)38(24-10-6-8-22(33)27(24)34)30(26)20-12-11-19(32)13-17(20)3/h4-14,16,21,30H,15H2,1-3H3
InChIKeyRTYCNOVQESAXHJ-UHFFFAOYSA-N
XLogP7.16
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.47
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one?
The IUPAC name of 4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one (CID 78122146) is 4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one.
What is the SMILES notation for 4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one?
The canonical SMILES for 4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one is Cc1cc(Cl)ccc1C1c2c(nn(CC3=CC(=O)N=C4C=CC=CC34)c2C(C)C)C(=O)N1c1cccc(Cl)c1F.
What is the InChIKey of 4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one?
The InChIKey is RTYCNOVQESAXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2FN4O2/c1-16(2)29-26-28(36-37(29)15-18-14-25(39)35-23-9-5-4-7-21(18)23)31(40)38(24-10-6-8-22(33)27(24)34)30(26)20-12-11-19(32)13-17(20)3/h4-14,16,21,30H,15H2,1-3H3.
What are the key properties of 4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one?
4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one has a molecular weight of 575.47 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]-4aH-quinolin-2-one is sourced from PubChem (CID 78122146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).