1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid

C18H19ClFN3O3 — CID 119258314

IUPAC1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C18H19ClFN3O3/c1-11-15(9-16(24)22-8-7-18(20,10-22)17(25)26)12(2)23(21-11)14-5-3-13(19)4-6-14/h3-6H,7-10H2,1-2H3,(H,25,26)
InChIKeyVBXSYVIVQRIFKT-UHFFFAOYSA-N
MW379.82 g/mol
LogP2.71
Rot. Bonds4

About 1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258314) has the molecular formula C18H19ClFN3O3 and a molecular weight of 379.82 g/mol. Its IUPAC name is 1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258314
Molecular FormulaC18H19ClFN3O3
Molecular Weight379.82 g/mol
Exact Mass379.11
IUPAC Name1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C18H19ClFN3O3/c1-11-15(9-16(24)22-8-7-18(20,10-22)17(25)26)12(2)23(21-11)14-5-3-13(19)4-6-14/h3-6H,7-10H2,1-2H3,(H,25,26)
InChIKeyVBXSYVIVQRIFKT-UHFFFAOYSA-N
XLogP2.71
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 60507539
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(2,2-dimethylmorpholin-4-yl)ethanone
CID 86998388
(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698663
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112830572
(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119173627
4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 119238963
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 55850486
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 55825023
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 55879926
3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119259005
1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259327
(3R,4S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 162630707

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258314) is 1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is VBXSYVIVQRIFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O3/c1-11-15(9-16(24)22-8-7-18(20,10-22)17(25)26)12(2)23(21-11)14-5-3-13(19)4-6-14/h3-6H,7-10H2,1-2H3,(H,25,26).
What are the key properties of 1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 379.82 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).