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

C25H27Cl2FN4O — CID 71586078

IUPAC5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCc1cc(Cl)ccc1C1c2c(nn(CCN(C)C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
InChIInChI=1S/C25H27Cl2FN4O/c1-14(2)23-20-22(29-31(23)12-11-30(4)5)25(33)32(19-8-6-7-18(27)21(19)28)24(20)17-10-9-16(26)13-15(17)3/h6-10,13-14,24H,11-12H2,1-5H3
InChIKeyPKOHPVVUDUZROD-UHFFFAOYSA-N
MW489.42 g/mol
LogP6.07
Rot. Bonds6

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

5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 71586078) has the molecular formula C25H27Cl2FN4O and a molecular weight of 489.42 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID71586078
Molecular FormulaC25H27Cl2FN4O
Molecular Weight489.42 g/mol
Exact Mass488.15
IUPAC Name5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCc1cc(Cl)ccc1C1c2c(nn(CCN(C)C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
InChIInChI=1S/C25H27Cl2FN4O/c1-14(2)23-20-22(29-31(23)12-11-30(4)5)25(33)32(19-8-6-7-18(27)21(19)28)24(20)17-10-9-16(26)13-15(17)3/h6-10,13-14,24H,11-12H2,1-5H3
InChIKeyPKOHPVVUDUZROD-UHFFFAOYSA-N
XLogP6.07
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 71586078) is 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is Cc1cc(Cl)ccc1C1c2c(nn(CCN(C)C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is PKOHPVVUDUZROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN4O/c1-14(2)23-20-22(29-31(23)12-11-30(4)5)25(33)32(19-8-6-7-18(27)21(19)28)24(20)17-10-9-16(26)13-15(17)3/h6-10,13-14,24H,11-12H2,1-5H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 489.42 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 71586078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).