3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid

C16H20ClN5O3 — CID 56703752

IUPAC3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid
SMILESCCn1c(C2CCN(c3ccc(Cl)c(C(=O)O)n3)CC2)nn(C)c1=O
InChIInChI=1S/C16H20ClN5O3/c1-3-22-14(19-20(2)16(22)25)10-6-8-21(9-7-10)12-5-4-11(17)13(18-12)15(23)24/h4-5,10H,3,6-9H2,1-2H3,(H,23,24)
InChIKeyBBWBGMYNMZQRSD-UHFFFAOYSA-N
MW365.82 g/mol
LogP1.73
Rot. Bonds4

About 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid

3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 56703752) has the molecular formula C16H20ClN5O3 and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID56703752
Molecular FormulaC16H20ClN5O3
Molecular Weight365.82 g/mol
Exact Mass365.13
IUPAC Name3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid
SMILESCCn1c(C2CCN(c3ccc(Cl)c(C(=O)O)n3)CC2)nn(C)c1=O
InChIInChI=1S/C16H20ClN5O3/c1-3-22-14(19-20(2)16(22)25)10-6-8-21(9-7-10)12-5-4-11(17)13(18-12)15(23)24/h4-5,10H,3,6-9H2,1-2H3,(H,23,24)
InChIKeyBBWBGMYNMZQRSD-UHFFFAOYSA-N
XLogP1.73
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-6-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 72889396
4-ethyl-5-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 95209992
3-chloro-6-(3-methylpyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 61224854
3-chloro-6-(2-ethylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 43266685
4-ethyl-2-methyl-5-[1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 56712819
3-chloro-6-(1-oxo-1,4-thiazinan-4-yl)pyridine-2-carboxylic acid
CID 54975157
4-ethyl-2-methyl-5-[(3R)-1-quinolin-2-ylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 95221633
4-ethyl-2-methyl-5-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56721319
N-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 56760663
4-ethyl-2-methyl-5-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56753977
N-(3,4-dichlorophenyl)-4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115307
methyl 2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzoate
CID 56701492

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid (CID 56703752) is 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid is CCn1c(C2CCN(c3ccc(Cl)c(C(=O)O)n3)CC2)nn(C)c1=O.
What is the InChIKey of 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is BBWBGMYNMZQRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O3/c1-3-22-14(19-20(2)16(22)25)10-6-8-21(9-7-10)12-5-4-11(17)13(18-12)15(23)24/h4-5,10H,3,6-9H2,1-2H3,(H,23,24).
What are the key properties of 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid?
3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 365.82 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 56703752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).