3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid

C13H18ClN3O3 — CID 126429843

IUPAC3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
SMILESCc1[nH]nc(C(=O)N2CCCC[C@@H]2CCC(=O)O)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-8-11(14)12(16-15-8)13(20)17-7-3-2-4-9(17)5-6-10(18)19/h9H,2-7H2,1H3,(H,15,16)(H,18,19)/t9-/m1/s1
InChIKeyIRRISJJAPUGTOV-SECBINFHSA-N
MW299.76 g/mol
LogP2.23
Rot. Bonds4

About 3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid

3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid (PubChem CID 126429843) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
PubChem CID126429843
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
SMILESCc1[nH]nc(C(=O)N2CCCC[C@@H]2CCC(=O)O)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-8-11(14)12(16-15-8)13(20)17-7-3-2-4-9(17)5-6-10(18)19/h9H,2-7H2,1H3,(H,15,16)(H,18,19)/t9-/m1/s1
InChIKeyIRRISJJAPUGTOV-SECBINFHSA-N
XLogP2.23
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-2-yl]propanoic acid
CID 62792156
3-[(2R)-1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]propanoic acid
CID 126450775
3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 65199299
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 124677189
3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-2-yl]propanoic acid
CID 120536810
3-[(2R)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-2-yl]propanoic acid
CID 124698919
3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 117044948
3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217465
3-[1-(3-bromopyridine-2-carbonyl)piperidin-2-yl]propanoic acid
CID 107517068
3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid
CID 125118170
3-[1-(3-fluoro-5-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 115924049

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid (CID 126429843) is 3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid is Cc1[nH]nc(C(=O)N2CCCC[C@@H]2CCC(=O)O)c1Cl.
What is the InChIKey of 3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid?
The InChIKey is IRRISJJAPUGTOV-SECBINFHSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-8-11(14)12(16-15-8)13(20)17-7-3-2-4-9(17)5-6-10(18)19/h9H,2-7H2,1H3,(H,15,16)(H,18,19)/t9-/m1/s1.
What are the key properties of 3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid?
3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid has a molecular weight of 299.76 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 126429843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).