(3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol

C13H21F3N4O — CID 95871653

IUPAC(3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol
SMILESCc1cc(C(F)(F)F)nn1CCNC[C@]1(O)CCCNC1
InChIInChI=1S/C13H21F3N4O/c1-10-7-11(13(14,15)16)19-20(10)6-5-18-9-12(21)3-2-4-17-8-12/h7,17-18,21H,2-6,8-9H2,1H3/t12-/m0/s1
InChIKeyRYMKJWZPSQUDTE-LBPRGKRZSA-N
MW306.33 g/mol
LogP0.91
Rot. Bonds5

About (3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol

(3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol (PubChem CID 95871653) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is (3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol
PubChem CID95871653
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name(3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol
SMILESCc1cc(C(F)(F)F)nn1CCNC[C@]1(O)CCCNC1
InChIInChI=1S/C13H21F3N4O/c1-10-7-11(13(14,15)16)19-20(10)6-5-18-9-12(21)3-2-4-17-8-12/h7,17-18,21H,2-6,8-9H2,1H3/t12-/m0/s1
InChIKeyRYMKJWZPSQUDTE-LBPRGKRZSA-N
XLogP0.91
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-((1-Ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)piperazine
CID 25248516
1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}piperazine
CID 84706520
4-((5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)piperidine
CID 121211703
4-[[5-(Difluoromethyl)-3-methylpyrazol-1-yl]methyl]piperidine
CID 169692003
4-[[3-(Difluoromethyl)-5-methylpyrazol-1-yl]methyl]piperidine
CID 169692004
1-[[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]piperazine
CID 174287447
4-[[3-Methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine
CID 174287974
3-[({2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}amino)methyl]piperidin-3-ol
CID 70740945
(3R)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol
CID 95871654
3-[3-(3,5-Dimethylpyrazol-1-yl)propylamino]-1,1,1-trifluoropropan-2-ol
CID 104704508
3-[(2,5-Dimethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 105644949
3-[(2-Ethyl-5-methylpyrazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 105644951

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol?
The IUPAC name of (3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol (CID 95871653) is (3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol.
What is the SMILES notation for (3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol?
The canonical SMILES for (3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol is Cc1cc(C(F)(F)F)nn1CCNC[C@]1(O)CCCNC1.
What is the InChIKey of (3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol?
The InChIKey is RYMKJWZPSQUDTE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-10-7-11(13(14,15)16)19-20(10)6-5-18-9-12(21)3-2-4-17-8-12/h7,17-18,21H,2-6,8-9H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol?
(3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol has a molecular weight of 306.33 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]piperidin-3-ol is sourced from PubChem (CID 95871653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).