(3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

C17H17ClFN3O3 — CID 70726253

IUPAC(3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(Cl)c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)nn1C
InChIInChI=1S/C17H17ClFN3O3/c1-9-14(18)15(20-21(9)2)16(23)22-7-12(13(8-22)17(24)25)10-4-3-5-11(19)6-10/h3-6,12-13H,7-8H2,1-2H3,(H,24,25)/t12-,13+/m0/s1
InChIKeyIJUAOLCGNBATIB-QWHCGFSZSA-N
MW365.79 g/mol
LogP2.46
Rot. Bonds3

About (3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70726253) has the molecular formula C17H17ClFN3O3 and a molecular weight of 365.79 g/mol. Its IUPAC name is (3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70726253
Molecular FormulaC17H17ClFN3O3
Molecular Weight365.79 g/mol
Exact Mass365.09
IUPAC Name(3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(Cl)c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)nn1C
InChIInChI=1S/C17H17ClFN3O3/c1-9-14(18)15(20-21(9)2)16(23)22-7-12(13(8-22)17(24)25)10-4-3-5-11(19)6-10/h3-6,12-13H,7-8H2,1-2H3,(H,24,25)/t12-,13+/m0/s1
InChIKeyIJUAOLCGNBATIB-QWHCGFSZSA-N
XLogP2.46
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741
1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 78086935
(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70720006
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid
CID 72901849
(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 16675037
(3S,4R)-4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70714395
(3R,4S)-1-(3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133118104
4-chloro-N-(3-fluorophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 39853991
(3S,4R)-1-benzoyl-4-(3-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93152505
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
(3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 133123353

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70726253) is (3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is Cc1c(Cl)c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)nn1C.
What is the InChIKey of (3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IJUAOLCGNBATIB-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H17ClFN3O3/c1-9-14(18)15(20-21(9)2)16(23)22-7-12(13(8-22)17(24)25)10-4-3-5-11(19)6-10/h3-6,12-13H,7-8H2,1-2H3,(H,24,25)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 365.79 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70726253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).