5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole

C29H23ClN2O2 — CID 166625369

IUPAC5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole
SMILESCOc1cc(-c2cc(-c3ccc(-c4ccc(Cl)cc4)cc3)[nH]n2)ccc1OCc1ccccc1
InChIInChI=1S/C29H23ClN2O2/c1-33-29-17-24(13-16-28(29)34-19-20-5-3-2-4-6-20)27-18-26(31-32-27)23-9-7-21(8-10-23)22-11-14-25(30)15-12-22/h2-18H,19H2,1H3,(H,31,32)
InChIKeyDREQBEAABRZXQK-UHFFFAOYSA-N
MW466.97 g/mol
LogP7.65
Rot. Bonds7

About 5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole

5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole (PubChem CID 166625369) has the molecular formula C29H23ClN2O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole
PubChem CID166625369
Molecular FormulaC29H23ClN2O2
Molecular Weight466.97 g/mol
Exact Mass466.14
IUPAC Name5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole
SMILESCOc1cc(-c2cc(-c3ccc(-c4ccc(Cl)cc4)cc3)[nH]n2)ccc1OCc1ccccc1
InChIInChI=1S/C29H23ClN2O2/c1-33-29-17-24(13-16-28(29)34-19-20-5-3-2-4-6-20)27-18-26(31-32-27)23-9-7-21(8-10-23)22-11-14-25(30)15-12-22/h2-18H,19H2,1H3,(H,31,32)
InChIKeyDREQBEAABRZXQK-UHFFFAOYSA-N
XLogP7.65
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole?
The IUPAC name of 5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole (CID 166625369) is 5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole.
What is the SMILES notation for 5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole?
The canonical SMILES for 5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole is COc1cc(-c2cc(-c3ccc(-c4ccc(Cl)cc4)cc3)[nH]n2)ccc1OCc1ccccc1.
What is the InChIKey of 5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole?
The InChIKey is DREQBEAABRZXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O2/c1-33-29-17-24(13-16-28(29)34-19-20-5-3-2-4-6-20)27-18-26(31-32-27)23-9-7-21(8-10-23)22-11-14-25(30)15-12-22/h2-18H,19H2,1H3,(H,31,32).
What are the key properties of 5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole?
5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole has a molecular weight of 466.97 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole is sourced from PubChem (CID 166625369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).