1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid

C18H21ClN4O4 — CID 163295546

IUPAC1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)N3CC(C)C(C(=O)O)CC3C)[nH]n2)c(Cl)cn1
InChIInChI=1S/C18H21ClN4O4/c1-9-8-23(10(2)4-11(9)18(25)26)17(24)15-6-14(21-22-15)12-5-16(27-3)20-7-13(12)19/h5-7,9-11H,4,8H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyBNKRFALLMOCIBC-UHFFFAOYSA-N
MW392.84 g/mol
LogP2.70
Rot. Bonds4

About 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid

1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid (PubChem CID 163295546) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid
PubChem CID163295546
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Name1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)N3CC(C)C(C(=O)O)CC3C)[nH]n2)c(Cl)cn1
InChIInChI=1S/C18H21ClN4O4/c1-9-8-23(10(2)4-11(9)18(25)26)17(24)15-6-14(21-22-15)12-5-16(27-3)20-7-13(12)19/h5-7,9-11H,4,8H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyBNKRFALLMOCIBC-UHFFFAOYSA-N
XLogP2.70
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid (CID 163295546) is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid is COc1cc(-c2cc(C(=O)N3CC(C)C(C(=O)O)CC3C)[nH]n2)c(Cl)cn1.
What is the InChIKey of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid?
The InChIKey is BNKRFALLMOCIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4/c1-9-8-23(10(2)4-11(9)18(25)26)17(24)15-6-14(21-22-15)12-5-16(27-3)20-7-13(12)19/h5-7,9-11H,4,8H2,1-3H3,(H,21,22)(H,25,26).
What are the key properties of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid?
1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid has a molecular weight of 392.84 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163295546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).