[1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C27H25F3N4O3 — CID 4000908

IUPAC[1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-n2nc(-c3ccc(C)o3)cc2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C27H25F3N4O3/c1-18-6-11-25(37-18)23-17-24(34(31-23)20-7-9-22(36-2)10-8-20)26(35)33-14-12-32(13-15-33)21-5-3-4-19(16-21)27(28,29)30/h3-11,16-17H,12-15H2,1-2H3
InChIKeyABJHCAHZYUQDQP-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.43
Rot. Bonds5

About [1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 4000908) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID4000908
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Name[1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-n2nc(-c3ccc(C)o3)cc2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C27H25F3N4O3/c1-18-6-11-25(37-18)23-17-24(34(31-23)20-7-9-22(36-2)10-8-20)26(35)33-14-12-32(13-15-33)21-5-3-4-19(16-21)27(28,29)30/h3-11,16-17H,12-15H2,1-2H3
InChIKeyABJHCAHZYUQDQP-UHFFFAOYSA-N
XLogP5.43
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 4000908) is [1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1ccc(-n2nc(-c3ccc(C)o3)cc2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is ABJHCAHZYUQDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-18-6-11-25(37-18)23-17-24(34(31-23)20-7-9-22(36-2)10-8-20)26(35)33-14-12-32(13-15-33)21-5-3-4-19(16-21)27(28,29)30/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of [1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 510.52 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4000908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).