1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H18F3N3O2 — CID 64770797

IUPAC1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)n1ccc(CN2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C13H18F3N3O2/c1-9(2)19-5-3-10(17-19)7-18-6-4-12(8-18,11(20)21)13(14,15)16/h3,5,9H,4,6-8H2,1-2H3,(H,20,21)
InChIKeyJVVFJHUJECQUJH-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.30
Rot. Bonds4

About 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 64770797) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID64770797
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)n1ccc(CN2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C13H18F3N3O2/c1-9(2)19-5-3-10(17-19)7-18-6-4-12(8-18,11(20)21)13(14,15)16/h3,5,9H,4,6-8H2,1-2H3,(H,20,21)
InChIKeyJVVFJHUJECQUJH-UHFFFAOYSA-N
XLogP2.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 64770797) is 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)n1ccc(CN2CCC(C(=O)O)(C(F)(F)F)C2)n1.
What is the InChIKey of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JVVFJHUJECQUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-9(2)19-5-3-10(17-19)7-18-6-4-12(8-18,11(20)21)13(14,15)16/h3,5,9H,4,6-8H2,1-2H3,(H,20,21).
What are the key properties of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 64770797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).