1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3N3O3 — CID 63709414

IUPAC1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CCn1cccn1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)11(10(20)21)3-7-17(8-11)9(19)2-6-18-5-1-4-16-18/h1,4-5H,2-3,6-8H2,(H,20,21)
InChIKeyDJDQKMBLKJUUBU-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.14
Rot. Bonds4

About 1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709414) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709414
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CCn1cccn1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)11(10(20)21)3-7-17(8-11)9(19)2-6-18-5-1-4-16-18/h1,4-5H,2-3,6-8H2,(H,20,21)
InChIKeyDJDQKMBLKJUUBU-UHFFFAOYSA-N
XLogP1.14
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[3-(Trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 63032494
3-Methyl-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 63146433
1-(2-Pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708349
1-[(1-Ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709096
1-(1-Methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709421
1-[(1-Methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709648
1-(2-Pyrazol-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710360
1-(2-Pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63711039
(3R)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid
CID 97627447
(3S)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid
CID 97627448
5-Oxo-1-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 102551376
1-[(1-Propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103573389

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709414) is 1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(CCn1cccn1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DJDQKMBLKJUUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-12(14,15)11(10(20)21)3-7-17(8-11)9(19)2-6-18-5-1-4-16-18/h1,4-5H,2-3,6-8H2,(H,20,21).
What are the key properties of 1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).