2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine

C17H19ClN4O3 — CID 174199186

IUPAC2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine
SMILESCC(C)N1C(=O)CC(C(=O)O)N1c1ncccc1Cl.c1ccncc1
InChIInChI=1S/C12H14ClN3O3.C5H5N/c1-7(2)15-10(17)6-9(12(18)19)16(15)11-8(13)4-3-5-14-11;1-2-4-6-5-3-1/h3-5,7,9H,6H2,1-2H3,(H,18,19);1-5H
InChIKeyNTWGMXVZJBWNFR-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.63
Rot. Bonds3

About 2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine

2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine (PubChem CID 174199186) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine.

Molecular Properties

Compound Name2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine
PubChem CID174199186
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine
SMILESCC(C)N1C(=O)CC(C(=O)O)N1c1ncccc1Cl.c1ccncc1
InChIInChI=1S/C12H14ClN3O3.C5H5N/c1-7(2)15-10(17)6-9(12(18)19)16(15)11-8(13)4-3-5-14-11;1-2-4-6-5-3-1/h3-5,7,9H,6H2,1-2H3,(H,18,19);1-5H
InChIKeyNTWGMXVZJBWNFR-UHFFFAOYSA-N
XLogP2.63
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-8-(3-chloro-2-pyridinyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97194960
(4R)-8-(3-chloro-2-pyridinyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97194961
(4R)-4-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-methylpiperidin-2-one
CID 94525523
(4S)-4-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one
CID 94178191
(2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one
CID 167772896
3-chloro-2-(3-methylazetidin-1-yl)pyridine
CID 103094608
[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 131908612
N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
CID 21037675
1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid
CID 141176136
3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 120872757
cis-(1R,3S)-3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065880
(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063997

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine?
The IUPAC name of 2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine (CID 174199186) is 2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine.
What is the SMILES notation for 2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine?
The canonical SMILES for 2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine is CC(C)N1C(=O)CC(C(=O)O)N1c1ncccc1Cl.c1ccncc1.
What is the InChIKey of 2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine?
The InChIKey is NTWGMXVZJBWNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3.C5H5N/c1-7(2)15-10(17)6-9(12(18)19)16(15)11-8(13)4-3-5-14-11;1-2-4-6-5-3-1/h3-5,7,9H,6H2,1-2H3,(H,18,19);1-5H.
What are the key properties of 2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine?
2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine has a molecular weight of 362.82 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-pyridinyl)-5-oxo-1-propan-2-ylpyrazolidine-3-carboxylic acid;pyridine is sourced from PubChem (CID 174199186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).