[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C21H26N6O2 — CID 97321169

IUPAC[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc([C@@H]2CCCN(C(=O)c3nn(-c4ccc(C(C)C)cc4)cc3O)C2)n[nH]1
InChIInChI=1S/C21H26N6O2/c1-13(2)15-6-8-17(9-7-15)27-12-18(28)19(25-27)21(29)26-10-4-5-16(11-26)20-22-14(3)23-24-20/h6-9,12-13,16,28H,4-5,10-11H2,1-3H3,(H,22,23,24)/t16-/m1/s1
InChIKeyUQMLULSHRQBGFX-MRXNPFEDSA-N
MW394.48 g/mol
LogP3.15
Rot. Bonds4

About [4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 97321169) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is [4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID97321169
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc([C@@H]2CCCN(C(=O)c3nn(-c4ccc(C(C)C)cc4)cc3O)C2)n[nH]1
InChIInChI=1S/C21H26N6O2/c1-13(2)15-6-8-17(9-7-15)27-12-18(28)19(25-27)21(29)26-10-4-5-16(11-26)20-22-14(3)23-24-20/h6-9,12-13,16,28H,4-5,10-11H2,1-3H3,(H,22,23,24)/t16-/m1/s1
InChIKeyUQMLULSHRQBGFX-MRXNPFEDSA-N
XLogP3.15
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119596854
(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
N-(2-aminoethyl)-1-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119482434
[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 111969897
[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 99927369
(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 127476732
2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one
CID 125446950
[2-(dimethylamino)phenyl]-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 86284052
(3-hydroxy-4-methylphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128740804
[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 53192155
1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one
CID 97321175
(4-hydroxy-1-phenylpyrazol-3-yl)-(4-phenylazepan-1-yl)methanone
CID 126788191

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 97321169) is [4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc([C@@H]2CCCN(C(=O)c3nn(-c4ccc(C(C)C)cc4)cc3O)C2)n[nH]1.
What is the InChIKey of [4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is UQMLULSHRQBGFX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-13(2)15-6-8-17(9-7-15)27-12-18(28)19(25-27)21(29)26-10-4-5-16(11-26)20-22-14(3)23-24-20/h6-9,12-13,16,28H,4-5,10-11H2,1-3H3,(H,22,23,24)/t16-/m1/s1.
What are the key properties of [4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 394.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 97321169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).