1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid

C16H24FN3O3 — CID 119258545

IUPAC1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H24FN3O3/c1-10(2)8-20-12(4)13(11(3)18-20)7-14(21)19-6-5-16(17,9-19)15(22)23/h10H,5-9H2,1-4H3,(H,22,23)
InChIKeyDMWXIOSYAXHHAJ-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.72
Rot. Bonds5

About 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258545) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258545
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Name1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H24FN3O3/c1-10(2)8-20-12(4)13(11(3)18-20)7-14(21)19-6-5-16(17,9-19)15(22)23/h10H,5-9H2,1-4H3,(H,22,23)
InChIKeyDMWXIOSYAXHHAJ-UHFFFAOYSA-N
XLogP1.72
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258545) is 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid is Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is DMWXIOSYAXHHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3/c1-10(2)8-20-12(4)13(11(3)18-20)7-14(21)19-6-5-16(17,9-19)15(22)23/h10H,5-9H2,1-4H3,(H,22,23).
What are the key properties of 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 325.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).