2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid

C15H22ClN3O3 — CID 164631942

IUPAC2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCCn1ncc(Cl)c1C(=O)N1CCC[C@H](C(C)(C)C(=O)O)C1
InChIInChI=1S/C15H22ClN3O3/c1-4-19-12(11(16)8-17-19)13(20)18-7-5-6-10(9-18)15(2,3)14(21)22/h8,10H,4-7,9H2,1-3H3,(H,21,22)/t10-/m0/s1
InChIKeyYPWDJHTYDDRVRI-JTQLQIEISA-N
MW327.81 g/mol
LogP2.52
Rot. Bonds4

About 2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid

2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 164631942) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID164631942
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCCn1ncc(Cl)c1C(=O)N1CCC[C@H](C(C)(C)C(=O)O)C1
InChIInChI=1S/C15H22ClN3O3/c1-4-19-12(11(16)8-17-19)13(20)18-7-5-6-10(9-18)15(2,3)14(21)22/h8,10H,4-7,9H2,1-3H3,(H,21,22)/t10-/m0/s1
InChIKeyYPWDJHTYDDRVRI-JTQLQIEISA-N
XLogP2.52
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-ethyl-N~3~-methyl-N~3~-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]-1H-pyrazole-3-carboxamide
CID 71686934
3-[(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72937581
(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3,4-dimethylpiperidin-4-ol
CID 70723069
(5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97126262
(4-Chloro-1-ethylpyrazol-5-yl)-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone
CID 138036709
2-[1-(4-Chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid
CID 154845488
(4-Chloro-2-methylpyrazol-3-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 3405293
ethyl 1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinecarboxylate
CID 4592879
4-Chloro-1-ethylpyrazol-3-yl 4-methylpiperidyl ketone
CID 4772890
(4-chloro-1-methylpyrazol-5-yl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 903342
(4-chloro-1-methylpyrazol-5-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 903343
(4-chloro-1-methylpyrazol-5-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 903344

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid (CID 164631942) is 2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid is CCn1ncc(Cl)c1C(=O)N1CCC[C@H](C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is YPWDJHTYDDRVRI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-4-19-12(11(16)8-17-19)13(20)18-7-5-6-10(9-18)15(2,3)14(21)22/h8,10H,4-7,9H2,1-3H3,(H,21,22)/t10-/m0/s1.
What are the key properties of 2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 327.81 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 164631942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).