[4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone

C27H32N4O3 — CID 174993288

IUPAC[4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone
SMILESCc1ccc(-n2nccc2CC2(O)CCN(C(=O)c3ccc(OC4CN(C)C4)cc3)CC2)cc1
InChIInChI=1S/C27H32N4O3/c1-20-3-7-22(8-4-20)31-23(11-14-28-31)17-27(33)12-15-30(16-13-27)26(32)21-5-9-24(10-6-21)34-25-18-29(2)19-25/h3-11,14,25,33H,12-13,15-19H2,1-2H3
InChIKeyMCNOITGKKNBARD-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.08
Rot. Bonds6

About [4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone

[4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone (PubChem CID 174993288) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is [4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone
PubChem CID174993288
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name[4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone
SMILESCc1ccc(-n2nccc2CC2(O)CCN(C(=O)c3ccc(OC4CN(C)C4)cc3)CC2)cc1
InChIInChI=1S/C27H32N4O3/c1-20-3-7-22(8-4-20)31-23(11-14-28-31)17-27(33)12-15-30(16-13-27)26(32)21-5-9-24(10-6-21)34-25-18-29(2)19-25/h3-11,14,25,33H,12-13,15-19H2,1-2H3
InChIKeyMCNOITGKKNBARD-UHFFFAOYSA-N
XLogP3.08
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl)-[4-hydroxy-4-[[2-[4-(2-piperidin-2-ylethyl)phenyl]pyrazol-3-yl]methyl]piperidin-1-yl]methanone
CID 174991109
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 167117214
5-[[1-[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxybenzoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-[4-(4-hydroxycyclohexyl)oxybenzoyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162222158
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
[3-(4-fluoro-3-methylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
CID 134794607
azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 9036784
azocan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 17395851
(4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124819469
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 9475070
[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25446255
(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylphenyl)methanone
CID 121451670
6-azaspiro[2.5]octan-6-yl-[4-(oxolan-3-yloxy)phenyl]methanone
CID 136538070

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone?
The IUPAC name of [4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone (CID 174993288) is [4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone.
What is the SMILES notation for [4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone?
The canonical SMILES for [4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone is Cc1ccc(-n2nccc2CC2(O)CCN(C(=O)c3ccc(OC4CN(C)C4)cc3)CC2)cc1.
What is the InChIKey of [4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone?
The InChIKey is MCNOITGKKNBARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-20-3-7-22(8-4-20)31-23(11-14-28-31)17-27(33)12-15-30(16-13-27)26(32)21-5-9-24(10-6-21)34-25-18-29(2)19-25/h3-11,14,25,33H,12-13,15-19H2,1-2H3.
What are the key properties of [4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone?
[4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone has a molecular weight of 460.58 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone is sourced from PubChem (CID 174993288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).