bis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone

C57H50Cl2N6O7 — CID 139776958

IUPACbis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-c2cc(-c3c(C(=O)c4ccc(Cl)c(C5=NC(C)(C)CO5)c4-c4cc(-c5ccc(OC)cc5)n(-c5ccc(OC)cc5)n4)ccc(Cl)c3C3=NC(C)(C)CO3)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C57H50Cl2N6O7/c1-56(2)31-71-54(60-56)51-43(58)27-25-41(49(51)45-29-47(33-9-17-37(67-5)18-10-33)64(62-45)35-13-21-39(69-7)22-14-35)53(66)42-26-28-44(59)52(55-61-57(3,4)32-72-55)50(42)46-30-48(34-11-19-38(68-6)20-12-34)65(63-46)36-15-23-40(70-8)24-16-36/h9-30H,31-32H2,1-8H3
InChIKeyXQRYNVNMULEVAQ-UHFFFAOYSA-N
MW1001.97 g/mol
LogP12.41
Rot. Bonds14

About bis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone

bis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone (PubChem CID 139776958) has the molecular formula C57H50Cl2N6O7 and a molecular weight of 1001.97 g/mol. Its IUPAC name is bis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Namebis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone
PubChem CID139776958
Molecular FormulaC57H50Cl2N6O7
Molecular Weight1001.97 g/mol
Exact Mass1000.31
IUPAC Namebis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-c2cc(-c3c(C(=O)c4ccc(Cl)c(C5=NC(C)(C)CO5)c4-c4cc(-c5ccc(OC)cc5)n(-c5ccc(OC)cc5)n4)ccc(Cl)c3C3=NC(C)(C)CO3)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C57H50Cl2N6O7/c1-56(2)31-71-54(60-56)51-43(58)27-25-41(49(51)45-29-47(33-9-17-37(67-5)18-10-33)64(62-45)35-13-21-39(69-7)22-14-35)53(66)42-26-28-44(59)52(55-61-57(3,4)32-72-55)50(42)46-30-48(34-11-19-38(68-6)20-12-34)65(63-46)36-15-23-40(70-8)24-16-36/h9-30H,31-32H2,1-8H3
InChIKeyXQRYNVNMULEVAQ-UHFFFAOYSA-N
XLogP12.41
TPSA132.81 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.97
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of bis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone?
The IUPAC name of bis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone (CID 139776958) is bis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone.
What is the SMILES notation for bis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone?
The canonical SMILES for bis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone is COc1ccc(-c2cc(-c3c(C(=O)c4ccc(Cl)c(C5=NC(C)(C)CO5)c4-c4cc(-c5ccc(OC)cc5)n(-c5ccc(OC)cc5)n4)ccc(Cl)c3C3=NC(C)(C)CO3)nn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of bis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone?
The InChIKey is XQRYNVNMULEVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50Cl2N6O7/c1-56(2)31-71-54(60-56)51-43(58)27-25-41(49(51)45-29-47(33-9-17-37(67-5)18-10-33)64(62-45)35-13-21-39(69-7)22-14-35)53(66)42-26-28-44(59)52(55-61-57(3,4)32-72-55)50(42)46-30-48(34-11-19-38(68-6)20-12-34)65(63-46)36-15-23-40(70-8)24-16-36/h9-30H,31-32H2,1-8H3.
What are the key properties of bis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone?
bis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone has a molecular weight of 1001.97 g/mol, XLogP of 12.41, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-chloro-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methanone is sourced from PubChem (CID 139776958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).