1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride

C22H25ClF3N5 — CID 68595367

IUPAC1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride
SMILESCc1c(CN2CCN(c3ncccc3-c3ccc(C(F)(F)F)cc3)CC2)cnn1C.Cl
InChIInChI=1S/C22H24F3N5.ClH/c1-16-18(14-27-28(16)2)15-29-10-12-30(13-11-29)21-20(4-3-9-26-21)17-5-7-19(8-6-17)22(23,24)25;/h3-9,14H,10-13,15H2,1-2H3;1H
InChIKeyAOFGYVUMINBHJR-UHFFFAOYSA-N
MW451.92 g/mol
LogP4.55
Rot. Bonds4

About 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride

1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride (PubChem CID 68595367) has the molecular formula C22H25ClF3N5 and a molecular weight of 451.92 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride
PubChem CID68595367
Molecular FormulaC22H25ClF3N5
Molecular Weight451.92 g/mol
Exact Mass451.18
IUPAC Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride
SMILESCc1c(CN2CCN(c3ncccc3-c3ccc(C(F)(F)F)cc3)CC2)cnn1C.Cl
InChIInChI=1S/C22H24F3N5.ClH/c1-16-18(14-27-28(16)2)15-29-10-12-30(13-11-29)21-20(4-3-9-26-21)17-5-7-19(8-6-17)22(23,24)25;/h3-9,14H,10-13,15H2,1-2H3;1H
InChIKeyAOFGYVUMINBHJR-UHFFFAOYSA-N
XLogP4.55
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride (CID 68595367) is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride is Cc1c(CN2CCN(c3ncccc3-c3ccc(C(F)(F)F)cc3)CC2)cnn1C.Cl.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride?
The InChIKey is AOFGYVUMINBHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5.ClH/c1-16-18(14-27-28(16)2)15-29-10-12-30(13-11-29)21-20(4-3-9-26-21)17-5-7-19(8-6-17)22(23,24)25;/h3-9,14H,10-13,15H2,1-2H3;1H.
What are the key properties of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride?
1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride has a molecular weight of 451.92 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride is sourced from PubChem (CID 68595367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).