1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride

C23H27ClF3N5 — CID 68595464

IUPAC1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride
SMILESCC(C)C(c1cn[nH]c1)N1CCN(c2ncccc2-c2ccc(C(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C23H26F3N5.ClH/c1-16(2)21(18-14-28-29-15-18)30-10-12-31(13-11-30)22-20(4-3-9-27-22)17-5-7-19(8-6-17)23(24,25)26;/h3-9,14-16,21H,10-13H2,1-2H3,(H,28,29);1H
InChIKeyMRGCRBCPETUYOJ-UHFFFAOYSA-N
MW465.95 g/mol
LogP5.43
Rot. Bonds5

About 1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride

1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride (PubChem CID 68595464) has the molecular formula C23H27ClF3N5 and a molecular weight of 465.95 g/mol. Its IUPAC name is 1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride
PubChem CID68595464
Molecular FormulaC23H27ClF3N5
Molecular Weight465.95 g/mol
Exact Mass465.19
IUPAC Name1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride
SMILESCC(C)C(c1cn[nH]c1)N1CCN(c2ncccc2-c2ccc(C(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C23H26F3N5.ClH/c1-16(2)21(18-14-28-29-15-18)30-10-12-31(13-11-30)22-20(4-3-9-27-22)17-5-7-19(8-6-17)23(24,25)26;/h3-9,14-16,21H,10-13H2,1-2H3,(H,28,29);1H
InChIKeyMRGCRBCPETUYOJ-UHFFFAOYSA-N
XLogP5.43
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride?
The IUPAC name of 1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride (CID 68595464) is 1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride?
The canonical SMILES for 1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride is CC(C)C(c1cn[nH]c1)N1CCN(c2ncccc2-c2ccc(C(F)(F)F)cc2)CC1.Cl.
What is the InChIKey of 1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride?
The InChIKey is MRGCRBCPETUYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5.ClH/c1-16(2)21(18-14-28-29-15-18)30-10-12-31(13-11-30)22-20(4-3-9-27-22)17-5-7-19(8-6-17)23(24,25)26;/h3-9,14-16,21H,10-13H2,1-2H3,(H,28,29);1H.
What are the key properties of 1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride?
1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride has a molecular weight of 465.95 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-(1H-pyrazol-4-yl)propyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride is sourced from PubChem (CID 68595464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).