2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid

C13H16F3N3O3 — CID 167756070

IUPAC2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid
SMILESCn1cc(CC(=O)N2CCC(CC(=O)O)C2)c(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3/c1-18-7-9(12(17-18)13(14,15)16)5-10(20)19-3-2-8(6-19)4-11(21)22/h7-8H,2-6H2,1H3,(H,21,22)
InChIKeyMSQSYECYJWYTEH-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.30
Rot. Bonds4

About 2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid

2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid (PubChem CID 167756070) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid
PubChem CID167756070
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid
SMILESCn1cc(CC(=O)N2CCC(CC(=O)O)C2)c(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3/c1-18-7-9(12(17-18)13(14,15)16)5-10(20)19-3-2-8(6-19)4-11(21)22/h7-8H,2-6H2,1H3,(H,21,22)
InChIKeyMSQSYECYJWYTEH-UHFFFAOYSA-N
XLogP1.30
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid (CID 167756070) is 2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid is Cn1cc(CC(=O)N2CCC(CC(=O)O)C2)c(C(F)(F)F)n1.
What is the InChIKey of 2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is MSQSYECYJWYTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-18-7-9(12(17-18)13(14,15)16)5-10(20)19-3-2-8(6-19)4-11(21)22/h7-8H,2-6H2,1H3,(H,21,22).
What are the key properties of 2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid?
2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 319.28 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 167756070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).