(2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone

C21H29N3O3 — CID 25364455

IUPAC(2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@@H]2CCCN(Cc3cnn(C(C)C)c3)C2)c(OC)c1
InChIInChI=1S/C21H29N3O3/c1-15(2)24-13-16(11-22-24)12-23-9-5-6-17(14-23)21(25)19-8-7-18(26-3)10-20(19)27-4/h7-8,10-11,13,15,17H,5-6,9,12,14H2,1-4H3/t17-/m1/s1
InChIKeyUMZNZUOCCRUYSV-QGZVFWFLSA-N
MW371.48 g/mol
LogP3.58
Rot. Bonds7

About (2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone

(2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone (PubChem CID 25364455) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
PubChem CID25364455
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@@H]2CCCN(Cc3cnn(C(C)C)c3)C2)c(OC)c1
InChIInChI=1S/C21H29N3O3/c1-15(2)24-13-16(11-22-24)12-23-9-5-6-17(14-23)21(25)19-8-7-18(26-3)10-20(19)27-4/h7-8,10-11,13,15,17H,5-6,9,12,14H2,1-4H3/t17-/m1/s1
InChIKeyUMZNZUOCCRUYSV-QGZVFWFLSA-N
XLogP3.58
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25460173
[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-(2,4-dimethoxyphenyl)methanone
CID 26400044
(2,4-dimethoxyphenyl)-[(3R)-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-yl]methanone
CID 25492240
(4-tert-butylphenyl)-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 45234791
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]propanamide
CID 42154071
(2,4-dimethoxyphenyl)-[1-(quinolin-2-ylmethyl)piperidin-3-yl]methanone
CID 45245905
(1-cyclobutylpiperidin-3-yl)-(2,4-dimethoxyphenyl)methanone
CID 45214819
[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 45169937
(2,4-dimethoxyphenyl)-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanone
CID 45191829
(2-methoxyphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 24817693
(1S)-1-[(3S)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]ethanol
CID 129436530
1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 97138740

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone (CID 25364455) is (2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone is COc1ccc(C(=O)[C@@H]2CCCN(Cc3cnn(C(C)C)c3)C2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is UMZNZUOCCRUYSV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15(2)24-13-16(11-22-24)12-23-9-5-6-17(14-23)21(25)19-8-7-18(26-3)10-20(19)27-4/h7-8,10-11,13,15,17H,5-6,9,12,14H2,1-4H3/t17-/m1/s1.
What are the key properties of (2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
(2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 371.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 25364455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).