[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C26H23F3N6O2 — CID 155566449

IUPAC[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2C(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C26H23F3N6O2/c1-37-21-5-2-4-18(16-21)22-17-35(20-8-6-19(7-9-20)26(27,28)29)32-23(22)24(36)33-12-14-34(15-13-33)25-30-10-3-11-31-25/h2-11,16-17H,12-15H2,1H3
InChIKeyAUMCTUPAHZNPBG-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.32
Rot. Bonds5

About [4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 155566449) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is [4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID155566449
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2C(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C26H23F3N6O2/c1-37-21-5-2-4-18(16-21)22-17-35(20-8-6-19(7-9-20)26(27,28)29)32-23(22)24(36)33-12-14-34(15-13-33)25-30-10-3-11-31-25/h2-11,16-17H,12-15H2,1H3
InChIKeyAUMCTUPAHZNPBG-UHFFFAOYSA-N
XLogP4.32
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 155566449) is [4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is COc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2C(=O)N2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of [4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is AUMCTUPAHZNPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-37-21-5-2-4-18(16-21)22-17-35(20-8-6-19(7-9-20)26(27,28)29)32-23(22)24(36)33-12-14-34(15-13-33)25-30-10-3-11-31-25/h2-11,16-17H,12-15H2,1H3.
What are the key properties of [4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 508.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 155566449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).