2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid

C11H13ClFN3O3 — CID 154845488

IUPAC2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid
SMILESCn1ncc(Cl)c1C(=O)N1CCC(C(F)C(=O)O)C1
InChIInChI=1S/C11H13ClFN3O3/c1-15-9(7(12)4-14-15)10(17)16-3-2-6(5-16)8(13)11(18)19/h4,6,8H,2-3,5H2,1H3,(H,18,19)
InChIKeyDEPOAWFJJKHFMQ-UHFFFAOYSA-N
MW289.69 g/mol
LogP0.96
Rot. Bonds3

About 2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid

2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid (PubChem CID 154845488) has the molecular formula C11H13ClFN3O3 and a molecular weight of 289.69 g/mol. Its IUPAC name is 2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid
PubChem CID154845488
Molecular FormulaC11H13ClFN3O3
Molecular Weight289.69 g/mol
Exact Mass289.06
IUPAC Name2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid
SMILESCn1ncc(Cl)c1C(=O)N1CCC(C(F)C(=O)O)C1
InChIInChI=1S/C11H13ClFN3O3/c1-15-9(7(12)4-14-15)10(17)16-3-2-6(5-16)8(13)11(18)19/h4,6,8H,2-3,5H2,1H3,(H,18,19)
InChIKeyDEPOAWFJJKHFMQ-UHFFFAOYSA-N
XLogP0.96
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 164631942
methyl (2S,4R)-4-{[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate
CID 50971420
2-[1-(2-Methylpyrazole-3-carbonyl)pyrrolidin-3-yl]acetic acid
CID 65944435
(4-chloro-1-methylpyrazol-5-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70722281
8-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72867678
(3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72884420
(3aS*,7aR*)-2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72921245
(3S*,4S*)-1-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-propyl-3-pyrrolidinecarboxylic acid
CID 72935653
(4R)-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97122471
(4S)-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97122472
3-Methyl-1-(2-methylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775818
2-[1-(1-Methylpyrazole-3-carbonyl)pyrrolidin-3-yl]acetic acid
CID 103116940

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid?
The IUPAC name of 2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid (CID 154845488) is 2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid?
The canonical SMILES for 2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid is Cn1ncc(Cl)c1C(=O)N1CCC(C(F)C(=O)O)C1.
What is the InChIKey of 2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid?
The InChIKey is DEPOAWFJJKHFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3O3/c1-15-9(7(12)4-14-15)10(17)16-3-2-6(5-16)8(13)11(18)19/h4,6,8H,2-3,5H2,1H3,(H,18,19).
What are the key properties of 2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid?
2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid has a molecular weight of 289.69 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid is sourced from PubChem (CID 154845488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).