1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione

C23H24F3N5O2 — CID 27810008

IUPAC1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H24F3N5O2/c24-23(25,26)18-6-7-20(27-16-18)29-12-14-30(15-13-29)21(32)8-9-22(33)31-11-10-19(28-31)17-4-2-1-3-5-17/h1-7,16H,8-15H2
InChIKeyXTCCJVIAVWOOMJ-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.17
Rot. Bonds5

About 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione

1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 27810008) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
PubChem CID27810008
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H24F3N5O2/c24-23(25,26)18-6-7-20(27-16-18)29-12-14-30(15-13-29)21(32)8-9-22(33)31-11-10-19(28-31)17-4-2-1-3-5-17/h1-7,16H,8-15H2
InChIKeyXTCCJVIAVWOOMJ-UHFFFAOYSA-N
XLogP3.17
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione (CID 27810008) is 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is XTCCJVIAVWOOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c24-23(25,26)18-6-7-20(27-16-18)29-12-14-30(15-13-29)21(32)8-9-22(33)31-11-10-19(28-31)17-4-2-1-3-5-17/h1-7,16H,8-15H2.
What are the key properties of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione?
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 459.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 27810008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).