3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid

C15H22ClN3O3 — CID 124698919

IUPAC3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid
SMILESCc1nn(CC(=O)N2CCCC[C@@H]2CCC(=O)O)c(C)c1Cl
InChIInChI=1S/C15H22ClN3O3/c1-10-15(16)11(2)19(17-10)9-13(20)18-8-4-3-5-12(18)6-7-14(21)22/h12H,3-9H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyVQLMRXXONAVQOV-GFCCVEGCSA-N
MW327.81 g/mol
LogP2.40
Rot. Bonds5

About 3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid

3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid (PubChem CID 124698919) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid
PubChem CID124698919
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid
SMILESCc1nn(CC(=O)N2CCCC[C@@H]2CCC(=O)O)c(C)c1Cl
InChIInChI=1S/C15H22ClN3O3/c1-10-15(16)11(2)19(17-10)9-13(20)18-8-4-3-5-12(18)6-7-14(21)22/h12H,3-9H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyVQLMRXXONAVQOV-GFCCVEGCSA-N
XLogP2.40
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 56779092
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 43445232
3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217465
(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 92604590
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
CID 154834841
3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
CID 126429843
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569308
3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 124677189
3-[(2R)-1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]propanoic acid
CID 126450775
3-[(2R)-1-(2-pyrazol-1-ylacetyl)piperidin-2-yl]propanoic acid
CID 94373970
(3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid
CID 125152719
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
CID 90653270

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid (CID 124698919) is 3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid is Cc1nn(CC(=O)N2CCCC[C@@H]2CCC(=O)O)c(C)c1Cl.
What is the InChIKey of 3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid?
The InChIKey is VQLMRXXONAVQOV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-10-15(16)11(2)19(17-10)9-13(20)18-8-4-3-5-12(18)6-7-14(21)22/h12H,3-9H2,1-2H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid?
3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid has a molecular weight of 327.81 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124698919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).