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

C26H26Cl2FN3O2 — CID 71585177

IUPAC5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCc1cc(Cl)ccc1C1c2c(nn(C3CCOCC3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
InChIInChI=1S/C26H26Cl2FN3O2/c1-14(2)24-21-23(30-32(24)17-9-11-34-12-10-17)26(33)31(20-6-4-5-19(28)22(20)29)25(21)18-8-7-16(27)13-15(18)3/h4-8,13-14,17,25H,9-12H2,1-3H3
InChIKeyNOXKBKWUFKOLHB-UHFFFAOYSA-N
MW502.42 g/mol
LogP6.86
Rot. Bonds4

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

5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 71585177) has the molecular formula C26H26Cl2FN3O2 and a molecular weight of 502.42 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(oxan-4-yl)-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-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID71585177
Molecular FormulaC26H26Cl2FN3O2
Molecular Weight502.42 g/mol
Exact Mass501.14
IUPAC Name5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCc1cc(Cl)ccc1C1c2c(nn(C3CCOCC3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
InChIInChI=1S/C26H26Cl2FN3O2/c1-14(2)24-21-23(30-32(24)17-9-11-34-12-10-17)26(33)31(20-6-4-5-19(28)22(20)29)25(21)18-8-7-16(27)13-15(18)3/h4-8,13-14,17,25H,9-12H2,1-3H3
InChIKeyNOXKBKWUFKOLHB-UHFFFAOYSA-N
XLogP6.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 71585177) is 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is Cc1cc(Cl)ccc1C1c2c(nn(C3CCOCC3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is NOXKBKWUFKOLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O2/c1-14(2)24-21-23(30-32(24)17-9-11-34-12-10-17)26(33)31(20-6-4-5-19(28)22(20)29)25(21)18-8-7-16(27)13-15(18)3/h4-8,13-14,17,25H,9-12H2,1-3H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 502.42 g/mol, XLogP of 6.86, 4 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-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 71585177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).