(2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine

C22H29N5O3 — CID 42530358

IUPAC(2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine
SMILESCOc1cc(-c2[nH]ncc2CN2CCCC[C@@H]2c2nccn2C)cc(OC)c1OC
InChIInChI=1S/C22H29N5O3/c1-26-10-8-23-22(26)17-7-5-6-9-27(17)14-16-13-24-25-20(16)15-11-18(28-2)21(30-4)19(12-15)29-3/h8,10-13,17H,5-7,9,14H2,1-4H3,(H,24,25)/t17-/m1/s1
InChIKeyJGSGHOOJNRUFRF-QGZVFWFLSA-N
MW411.51 g/mol
LogP3.56
Rot. Bonds7

About (2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine

(2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine (PubChem CID 42530358) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine.

Molecular Properties

Compound Name(2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine
PubChem CID42530358
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name(2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine
SMILESCOc1cc(-c2[nH]ncc2CN2CCCC[C@@H]2c2nccn2C)cc(OC)c1OC
InChIInChI=1S/C22H29N5O3/c1-26-10-8-23-22(26)17-7-5-6-9-27(17)14-16-13-24-25-20(16)15-11-18(28-2)21(30-4)19(12-15)29-3/h8,10-13,17H,5-7,9,14H2,1-4H3,(H,24,25)/t17-/m1/s1
InChIKeyJGSGHOOJNRUFRF-QGZVFWFLSA-N
XLogP3.56
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methanamine
CID 42196356
[(2R)-1-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]methanol
CID 42528358
1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 77083372
2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-[[2-(1-methylimidazol-2-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 45188798
4-[1-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 50809425
1-(pyridin-3-ylmethyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 30723108
3-[(2R)-1-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732168
2-[(2S)-1-[[5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
CID 42193708
1-[(5-chloro-2-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120870133
(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine
CID 42529261
3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]pyridine
CID 77085482
(3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one
CID 95206781

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine?
The IUPAC name of (2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine (CID 42530358) is (2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine.
What is the SMILES notation for (2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine?
The canonical SMILES for (2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine is COc1cc(-c2[nH]ncc2CN2CCCC[C@@H]2c2nccn2C)cc(OC)c1OC.
What is the InChIKey of (2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine?
The InChIKey is JGSGHOOJNRUFRF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-26-10-8-23-22(26)17-7-5-6-9-27(17)14-16-13-24-25-20(16)15-11-18(28-2)21(30-4)19(12-15)29-3/h8,10-13,17H,5-7,9,14H2,1-4H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine?
(2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine has a molecular weight of 411.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-methylimidazol-2-yl)-1-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine is sourced from PubChem (CID 42530358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).