[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C19H22N6O2 — CID 126426841

IUPAC[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCC[C@H](c2ccn(CCO)n2)C1
InChIInChI=1S/C19H22N6O2/c26-10-9-25-8-6-18(22-25)16-4-2-7-23(12-16)19(27)15-3-1-5-17(11-15)24-13-20-21-14-24/h1,3,5-6,8,11,13-14,16,26H,2,4,7,9-10,12H2/t16-/m0/s1
InChIKeyVRAVWEYOTKQZPN-INIZCTEOSA-N
MW366.43 g/mol
LogP1.48
Rot. Bonds5

About [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 126426841) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID126426841
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCC[C@H](c2ccn(CCO)n2)C1
InChIInChI=1S/C19H22N6O2/c26-10-9-25-8-6-18(22-25)16-4-2-7-23(12-16)19(27)15-3-1-5-17(11-15)24-13-20-21-14-24/h1,3,5-6,8,11,13-14,16,26H,2,4,7,9-10,12H2/t16-/m0/s1
InChIKeyVRAVWEYOTKQZPN-INIZCTEOSA-N
XLogP1.48
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-fluoro-3-pyridinyl)-[(3R)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methanone
CID 126430234
[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 119061089
[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 126427954
1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 126443917
[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 125006902
[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 119062968
4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95193570
N-[2-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 126434627
(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 126440405
(3R)-N-(3-chloro-2-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 126434611
3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 126434306
[(3R)-3-[6-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 129455824

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 126426841) is [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is O=C(c1cccc(-n2cnnc2)c1)N1CCC[C@H](c2ccn(CCO)n2)C1.
What is the InChIKey of [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is VRAVWEYOTKQZPN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N6O2/c26-10-9-25-8-6-18(22-25)16-4-2-7-23(12-16)19(27)15-3-1-5-17(11-15)24-13-20-21-14-24/h1,3,5-6,8,11,13-14,16,26H,2,4,7,9-10,12H2/t16-/m0/s1.
What are the key properties of [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 366.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 126426841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).