1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole

C28H34N4O2S — CID 174282664

IUPAC1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole
SMILESCCn1cc(-c2cc(OC)cc(SCCCn3cc(-c4cc(C(C)C)ccc4OC)cn3)c2)cn1
InChIInChI=1S/C28H34N4O2S/c1-6-31-18-23(16-29-31)22-12-25(33-4)15-26(13-22)35-11-7-10-32-19-24(17-30-32)27-14-21(20(2)3)8-9-28(27)34-5/h8-9,12-20H,6-7,10-11H2,1-5H3
InChIKeyOEVYYWQOTXTWGC-UHFFFAOYSA-N
MW490.67 g/mol
LogP6.76
Rot. Bonds11

About 1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole

1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole (PubChem CID 174282664) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is 1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole
PubChem CID174282664
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC Name1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole
SMILESCCn1cc(-c2cc(OC)cc(SCCCn3cc(-c4cc(C(C)C)ccc4OC)cn3)c2)cn1
InChIInChI=1S/C28H34N4O2S/c1-6-31-18-23(16-29-31)22-12-25(33-4)15-26(13-22)35-11-7-10-32-19-24(17-30-32)27-14-21(20(2)3)8-9-28(27)34-5/h8-9,12-20H,6-7,10-11H2,1-5H3
InChIKeyOEVYYWQOTXTWGC-UHFFFAOYSA-N
XLogP6.76
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole?
The IUPAC name of 1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole (CID 174282664) is 1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole.
What is the SMILES notation for 1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole?
The canonical SMILES for 1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole is CCn1cc(-c2cc(OC)cc(SCCCn3cc(-c4cc(C(C)C)ccc4OC)cn3)c2)cn1.
What is the InChIKey of 1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole?
The InChIKey is OEVYYWQOTXTWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-6-31-18-23(16-29-31)22-12-25(33-4)15-26(13-22)35-11-7-10-32-19-24(17-30-32)27-14-21(20(2)3)8-9-28(27)34-5/h8-9,12-20H,6-7,10-11H2,1-5H3.
What are the key properties of 1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole?
1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole has a molecular weight of 490.67 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole is sourced from PubChem (CID 174282664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).