[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone

C14H21F3N4O2 — CID 95341824

IUPAC[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCC[C@H](O)CN1CCN(C(=O)c2cn(C)nc2C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4O2/c1-3-10(22)8-20-4-6-21(7-5-20)13(23)11-9-19(2)18-12(11)14(15,16)17/h9-10,22H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyLOHPZWHGHOHXSR-JTQLQIEISA-N
MW334.34 g/mol
LogP0.97
Rot. Bonds4

About [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone

[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 95341824) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID95341824
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Name[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCC[C@H](O)CN1CCN(C(=O)c2cn(C)nc2C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4O2/c1-3-10(22)8-20-4-6-21(7-5-20)13(23)11-9-19(2)18-12(11)14(15,16)17/h9-10,22H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyLOHPZWHGHOHXSR-JTQLQIEISA-N
XLogP0.97
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
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CID 111561271
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 56814513
(2,4-dichlorophenyl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 111105857
[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 95312025
2-methyl-8-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 131687382
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 95589917
[4-(2-hydroxypropyl)piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 71783270
1-methyl-N-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78890303
[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 95758749
(2-ethoxyphenyl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95613064
[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone (CID 95341824) is [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone is CC[C@H](O)CN1CCN(C(=O)c2cn(C)nc2C(F)(F)F)CC1.
What is the InChIKey of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is LOHPZWHGHOHXSR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-3-10(22)8-20-4-6-21(7-5-20)13(23)11-9-19(2)18-12(11)14(15,16)17/h9-10,22H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 334.34 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 95341824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).