[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone

C23H25N3O3 — CID 155492081

IUPAC[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[C@H](CO)[C@H](O)C2)cc1
InChIInChI=1S/C23H25N3O3/c1-16-7-9-17(10-8-16)22-20(13-26(24-22)19-5-3-2-4-6-19)23(29)25-12-11-18(15-27)21(28)14-25/h2-10,13,18,21,27-28H,11-12,14-15H2,1H3/t18-,21-/m1/s1
InChIKeyDCFCANRNCYWWGE-WIYYLYMNSA-N
MW391.47 g/mol
LogP2.66
Rot. Bonds4

About [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone

[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 155492081) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone
PubChem CID155492081
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[C@H](CO)[C@H](O)C2)cc1
InChIInChI=1S/C23H25N3O3/c1-16-7-9-17(10-8-16)22-20(13-26(24-22)19-5-3-2-4-6-19)23(29)25-12-11-18(15-27)21(28)14-25/h2-10,13,18,21,27-28H,11-12,14-15H2,1H3/t18-,21-/m1/s1
InChIKeyDCFCANRNCYWWGE-WIYYLYMNSA-N
XLogP2.66
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]methyl]acetamide
CID 55781057
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
[(3R)-3-hydroxypyrrolidin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 111561482
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540012
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119517892
(1,3-diphenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538902
[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119412111
(8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126439989
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
4-fluoro-N-[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]benzamide
CID 46591840
(3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124693422

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone (CID 155492081) is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[C@H](CO)[C@H](O)C2)cc1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is DCFCANRNCYWWGE-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-7-9-17(10-8-16)22-20(13-26(24-22)19-5-3-2-4-6-19)23(29)25-12-11-18(15-27)21(28)14-25/h2-10,13,18,21,27-28H,11-12,14-15H2,1H3/t18-,21-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone?
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone has a molecular weight of 391.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 155492081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).