5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione

C38H25Cl4F2N11O6 — CID 162197120

IUPAC5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cl.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3cccc(Cl)c3F)n2)ncc1Cl.O=c1ccnc(-c2cc(-c3ccon3)n(Cc3cccc(Cl)c3F)n2)[nH]1
InChIInChI=1S/C17H10Cl2FN5O2.C17H11ClFN5O2.C4H4ClNO2/c18-10-3-1-2-9(15(10)20)8-25-14(12-4-5-27-24-12)6-13(23-25)16-21-7-11(19)17(26)22-16;18-11-3-1-2-10(16(11)19)9-24-14(12-5-7-26-23-12)8-13(22-24)17-20-6-4-15(25)21-17;5-6-3(7)1-2-4(6)8/h1-7H,8H2,(H,21,22,26);1-8H,9H2,(H,20,21,25);1-2H2
InChIKeyZRBYDNPGIRXBKG-UHFFFAOYSA-N
MW911.50 g/mol
LogP7.20
Rot. Bonds8

About 5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione

5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione (PubChem CID 162197120) has the molecular formula C38H25Cl4F2N11O6 and a molecular weight of 911.50 g/mol. Its IUPAC name is 5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione.

Molecular Properties

Compound Name5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione
PubChem CID162197120
Molecular FormulaC38H25Cl4F2N11O6
Molecular Weight911.50 g/mol
Exact Mass909.07
IUPAC Name5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cl.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3cccc(Cl)c3F)n2)ncc1Cl.O=c1ccnc(-c2cc(-c3ccon3)n(Cc3cccc(Cl)c3F)n2)[nH]1
InChIInChI=1S/C17H10Cl2FN5O2.C17H11ClFN5O2.C4H4ClNO2/c18-10-3-1-2-9(15(10)20)8-25-14(12-4-5-27-24-12)6-13(23-25)16-21-7-11(19)17(26)22-16;18-11-3-1-2-10(16(11)19)9-24-14(12-5-7-26-23-12)8-13(22-24)17-20-6-4-15(25)21-17;5-6-3(7)1-2-4(6)8/h1-7H,8H2,(H,21,22,26);1-8H,9H2,(H,20,21,25);1-2H2
InChIKeyZRBYDNPGIRXBKG-UHFFFAOYSA-N
XLogP7.20
TPSA216.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.50
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione?
The IUPAC name of 5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione (CID 162197120) is 5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione.
What is the SMILES notation for 5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione?
The canonical SMILES for 5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione is O=C1CCC(=O)N1Cl.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3cccc(Cl)c3F)n2)ncc1Cl.O=c1ccnc(-c2cc(-c3ccon3)n(Cc3cccc(Cl)c3F)n2)[nH]1.
What is the InChIKey of 5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione?
The InChIKey is ZRBYDNPGIRXBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2FN5O2.C17H11ClFN5O2.C4H4ClNO2/c18-10-3-1-2-9(15(10)20)8-25-14(12-4-5-27-24-12)6-13(23-25)16-21-7-11(19)17(26)22-16;18-11-3-1-2-10(16(11)19)9-24-14(12-5-7-26-23-12)8-13(22-24)17-20-6-4-15(25)21-17;5-6-3(7)1-2-4(6)8/h1-7H,8H2,(H,21,22,26);1-8H,9H2,(H,20,21,25);1-2H2.
What are the key properties of 5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione?
5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione has a molecular weight of 911.50 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;2-[1-[(3-chloro-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;1-chloropyrrolidine-2,5-dione is sourced from PubChem (CID 162197120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).