(4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone

C20H13Cl2N3O2 — CID 2745581

IUPAC(4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone
SMILESCc1onc(-c2ccc(Cl)cc2)c1-c1ccnn1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl2N3O2/c1-12-18(19(24-27-12)13-2-6-15(21)7-3-13)17-10-11-23-25(17)20(26)14-4-8-16(22)9-5-14/h2-11H,1H3
InChIKeyXDNAMIUZBGJMQZ-UHFFFAOYSA-N
MW398.25 g/mol
LogP5.51
Rot. Bonds3

About (4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone

(4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone (PubChem CID 2745581) has the molecular formula C20H13Cl2N3O2 and a molecular weight of 398.25 g/mol. Its IUPAC name is (4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone
PubChem CID2745581
Molecular FormulaC20H13Cl2N3O2
Molecular Weight398.25 g/mol
Exact Mass397.04
IUPAC Name(4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone
SMILESCc1onc(-c2ccc(Cl)cc2)c1-c1ccnn1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl2N3O2/c1-12-18(19(24-27-12)13-2-6-15(21)7-3-13)17-10-11-23-25(17)20(26)14-4-8-16(22)9-5-14/h2-11H,1H3
InChIKeyXDNAMIUZBGJMQZ-UHFFFAOYSA-N
XLogP5.51
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.25
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone (CID 2745581) is (4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone is Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnn1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone?
The InChIKey is XDNAMIUZBGJMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O2/c1-12-18(19(24-27-12)13-2-6-15(21)7-3-13)17-10-11-23-25(17)20(26)14-4-8-16(22)9-5-14/h2-11H,1H3.
What are the key properties of (4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone?
(4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone has a molecular weight of 398.25 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[5-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrazol-1-yl]methanone is sourced from PubChem (CID 2745581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).