(2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone

C20H27N3O2 — CID 94788001

IUPAC(2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(C[C@H](O)Cn3cccn3)CC2)c(C)c1
InChIInChI=1S/C20H27N3O2/c1-15-4-5-19(16(2)12-15)20(25)17-6-10-22(11-7-17)13-18(24)14-23-9-3-8-21-23/h3-5,8-9,12,17-18,24H,6-7,10-11,13-14H2,1-2H3/t18-/m0/s1
InChIKeyNESOPTZQEVZWCZ-SFHVURJKSA-N
MW341.46 g/mol
LogP2.46
Rot. Bonds6

About (2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone

(2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone (PubChem CID 94788001) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone
PubChem CID94788001
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(C[C@H](O)Cn3cccn3)CC2)c(C)c1
InChIInChI=1S/C20H27N3O2/c1-15-4-5-19(16(2)12-15)20(25)17-6-10-22(11-7-17)13-18(24)14-23-9-3-8-21-23/h3-5,8-9,12,17-18,24H,6-7,10-11,13-14H2,1-2H3/t18-/m0/s1
InChIKeyNESOPTZQEVZWCZ-SFHVURJKSA-N
XLogP2.46
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid
CID 166208496
3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid
CID 136526221
1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]ethanone
CID 82121250
(2R)-1-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 94393943
1-[4-(hydroxymethyl)piperidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 60500592
1-(4-benzylpiperidin-1-yl)-3-pyrazol-1-ylpropan-2-ol
CID 47053104
cyclopentyl-(2,4-dimethylphenyl)methanone
CID 24724166
cyclobutyl-(2,4-dimethylphenyl)methanone
CID 24724130
ethyl (3S)-1-[(2R)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidine-3-carboxylate
CID 99819039
[1-(benzenesulfonyl)piperidin-4-yl]-(2,4-dimethylphenyl)methanone
CID 34162008
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 47053109
[1-[(2R)-2-hydroxybutyl]piperidin-4-yl]-phenylmethanone
CID 111487256

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone?
The IUPAC name of (2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone (CID 94788001) is (2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone?
The canonical SMILES for (2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone is Cc1ccc(C(=O)C2CCN(C[C@H](O)Cn3cccn3)CC2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone?
The InChIKey is NESOPTZQEVZWCZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-4-5-19(16(2)12-15)20(25)17-6-10-22(11-7-17)13-18(24)14-23-9-3-8-21-23/h3-5,8-9,12,17-18,24H,6-7,10-11,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of (2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone?
(2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone has a molecular weight of 341.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-[1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidin-4-yl]methanone is sourced from PubChem (CID 94788001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).