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

C27H23Cl2FN4O — CID 71585476

IUPAC5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCc1cc(Cl)ccc1C1c2c(nn(Cc3cccnc3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
InChIInChI=1S/C27H23Cl2FN4O/c1-15(2)25-22-24(32-33(25)14-17-6-5-11-31-13-17)27(35)34(21-8-4-7-20(29)23(21)30)26(22)19-10-9-18(28)12-16(19)3/h4-13,15,26H,14H2,1-3H3
InChIKeyTYWSIURVMYDJIY-UHFFFAOYSA-N
MW509.41 g/mol
LogP6.95
Rot. Bonds5

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

5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 71585476) has the molecular formula C27H23Cl2FN4O and a molecular weight of 509.41 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID71585476
Molecular FormulaC27H23Cl2FN4O
Molecular Weight509.41 g/mol
Exact Mass508.12
IUPAC Name5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCc1cc(Cl)ccc1C1c2c(nn(Cc3cccnc3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
InChIInChI=1S/C27H23Cl2FN4O/c1-15(2)25-22-24(32-33(25)14-17-6-5-11-31-13-17)27(35)34(21-8-4-7-20(29)23(21)30)26(22)19-10-9-18(28)12-16(19)3/h4-13,15,26H,14H2,1-3H3
InChIKeyTYWSIURVMYDJIY-UHFFFAOYSA-N
XLogP6.95
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-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)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 71585476) is 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one is Cc1cc(Cl)ccc1C1c2c(nn(Cc3cccnc3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is TYWSIURVMYDJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2FN4O/c1-15(2)25-22-24(32-33(25)14-17-6-5-11-31-13-17)27(35)34(21-8-4-7-20(29)23(21)30)26(22)19-10-9-18(28)12-16(19)3/h4-13,15,26H,14H2,1-3H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 509.41 g/mol, XLogP of 6.95, 5 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)-3-propan-2-yl-2-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 71585476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).