3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide

C21H28Cl2N4O2 — CID 45200156

IUPAC3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCC2CCCN(Cc3c(C)nn(C)c3Cl)C2)cc1Cl
InChIInChI=1S/C21H28Cl2N4O2/c1-14-17(21(23)26(2)25-14)13-27-10-4-5-15(12-27)6-9-20(28)24-16-7-8-19(29-3)18(22)11-16/h7-8,11,15H,4-6,9-10,12-13H2,1-3H3,(H,24,28)
InChIKeyVNLYRELLRHJHRZ-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.67
Rot. Bonds7

About 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide

3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide (PubChem CID 45200156) has the molecular formula C21H28Cl2N4O2 and a molecular weight of 439.39 g/mol. Its IUPAC name is 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
PubChem CID45200156
Molecular FormulaC21H28Cl2N4O2
Molecular Weight439.39 g/mol
Exact Mass438.16
IUPAC Name3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCC2CCCN(Cc3c(C)nn(C)c3Cl)C2)cc1Cl
InChIInChI=1S/C21H28Cl2N4O2/c1-14-17(21(23)26(2)25-14)13-27-10-4-5-15(12-27)6-9-20(28)24-16-7-8-19(29-3)18(22)11-16/h7-8,11,15H,4-6,9-10,12-13H2,1-3H3,(H,24,28)
InChIKeyVNLYRELLRHJHRZ-UHFFFAOYSA-N
XLogP4.67
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate
CID 26323020
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CID 45192904
N-(3-chloro-4-methoxyphenyl)-3-[1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]propanamide
CID 45190861
N-(3-chloro-4-methoxyphenyl)-3-[(3R)-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]propanamide
CID 42465188
3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 25379410
2-[3-(2-aminoethyl)piperidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide;hydrochloride
CID 120728314
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CID 45235853
N-(3-chloro-4-methoxyphenyl)-3-[(3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-3-yl]propanamide
CID 26322215
3-[(3S)-1-(2-acetylbenzoyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 25283405
3-[(3R)-1-(2-acetylbenzoyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 25283407
[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 45209304
N-(3-chloro-4-methoxyphenyl)-3-[(3R)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide?
The IUPAC name of 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide (CID 45200156) is 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCC2CCCN(Cc3c(C)nn(C)c3Cl)C2)cc1Cl.
What is the InChIKey of 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide?
The InChIKey is VNLYRELLRHJHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N4O2/c1-14-17(21(23)26(2)25-14)13-27-10-4-5-15(12-27)6-9-20(28)24-16-7-8-19(29-3)18(22)11-16/h7-8,11,15H,4-6,9-10,12-13H2,1-3H3,(H,24,28).
What are the key properties of 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide?
3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide has a molecular weight of 439.39 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide is sourced from PubChem (CID 45200156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).