4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid

C22H22F3N5O2 — CID 68974980

IUPAC4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid
SMILESCC1CN(Cc2cn[nH]c2-c2ccc(C(=O)O)cc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F3N5O2/c1-14-12-29(8-9-30(14)19-7-6-18(11-26-19)22(23,24)25)13-17-10-27-28-20(17)15-2-4-16(5-3-15)21(31)32/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,27,28)(H,31,32)
InChIKeyOUVUZGAUIPNCBZ-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.90
Rot. Bonds5

About 4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid

4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid (PubChem CID 68974980) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid
PubChem CID68974980
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid
SMILESCC1CN(Cc2cn[nH]c2-c2ccc(C(=O)O)cc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F3N5O2/c1-14-12-29(8-9-30(14)19-7-6-18(11-26-19)22(23,24)25)13-17-10-27-28-20(17)15-2-4-16(5-3-15)21(31)32/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,27,28)(H,31,32)
InChIKeyOUVUZGAUIPNCBZ-UHFFFAOYSA-N
XLogP3.90
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid (CID 68974980) is 4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid is CC1CN(Cc2cn[nH]c2-c2ccc(C(=O)O)cc2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid?
The InChIKey is OUVUZGAUIPNCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-14-12-29(8-9-30(14)19-7-6-18(11-26-19)22(23,24)25)13-17-10-27-28-20(17)15-2-4-16(5-3-15)21(31)32/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,27,28)(H,31,32).
What are the key properties of 4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid?
4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid has a molecular weight of 445.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 68974980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).