3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid

C14H22ClN3O3 — CID 63905513

IUPAC3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESCc1nn(C)c(Cl)c1CN1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C14H22ClN3O3/c1-10-12(14(15)17(2)16-10)9-18-6-3-11(4-7-18)21-8-5-13(19)20/h11H,3-9H2,1-2H3,(H,19,20)
InChIKeyJJYXZWQSCXIMEB-UHFFFAOYSA-N
MW315.80 g/mol
LogP1.84
Rot. Bonds6

About 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid

3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 63905513) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid
PubChem CID63905513
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESCc1nn(C)c(Cl)c1CN1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C14H22ClN3O3/c1-10-12(14(15)17(2)16-10)9-18-6-3-11(4-7-18)21-8-5-13(19)20/h11H,3-9H2,1-2H3,(H,19,20)
InChIKeyJJYXZWQSCXIMEB-UHFFFAOYSA-N
XLogP1.84
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid (CID 63905513) is 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid is Cc1nn(C)c(Cl)c1CN1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is JJYXZWQSCXIMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O3/c1-10-12(14(15)17(2)16-10)9-18-6-3-11(4-7-18)21-8-5-13(19)20/h11H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 315.80 g/mol, XLogP of 1.84, 6 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-4-yl]oxypropanoic acid is sourced from PubChem (CID 63905513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).