[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride

C17H22ClF3N4 — CID 120836831

IUPAC[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H21F3N4.ClH/c18-17(19,20)15-5-3-13(4-6-15)16-14(9-22-23-16)11-24-7-1-2-12(8-21)10-24;/h3-6,9,12H,1-2,7-8,10-11,21H2,(H,22,23);1H
InChIKeyWOBZEGFSNSPTAF-UHFFFAOYSA-N
MW374.84 g/mol
LogP3.69
Rot. Bonds4

About [1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride

[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride (PubChem CID 120836831) has the molecular formula C17H22ClF3N4 and a molecular weight of 374.84 g/mol. Its IUPAC name is [1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride
PubChem CID120836831
Molecular FormulaC17H22ClF3N4
Molecular Weight374.84 g/mol
Exact Mass374.15
IUPAC Name[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H21F3N4.ClH/c18-17(19,20)15-5-3-13(4-6-15)16-14(9-22-23-16)11-24-7-1-2-12(8-21)10-24;/h3-6,9,12H,1-2,7-8,10-11,21H2,(H,22,23);1H
InChIKeyWOBZEGFSNSPTAF-UHFFFAOYSA-N
XLogP3.69
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride
CID 120847184
4-pyrrolidin-2-yl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine
CID 120835059
1-methyl-4-[[(3R)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]piperazine
CID 99945758
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 4528395
[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanamine;hydrochloride
CID 120836748
ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41315370
2-methoxy-2-[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]azetidin-3-yl]acetic acid
CID 166295176
4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine
CID 126812568
4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-phenylphenyl)-1H-pyrazole
CID 45209601
[4-[[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 72926146
[(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
CID 70719647
[4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]methanesulfinate
CID 175259408

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride (CID 120836831) is [1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride is Cl.NCC1CCCN(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride?
The InChIKey is WOBZEGFSNSPTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4.ClH/c18-17(19,20)15-5-3-13(4-6-15)16-14(9-22-23-16)11-24-7-1-2-12(8-21)10-24;/h3-6,9,12H,1-2,7-8,10-11,21H2,(H,22,23);1H.
What are the key properties of [1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride?
[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride has a molecular weight of 374.84 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120836831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).