1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3N3O3 — CID 63708349

IUPAC1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)n1cccn1
InChIInChI=1S/C12H14F3N3O3/c1-8(18-5-2-4-16-18)9(19)17-6-3-11(7-17,10(20)21)12(13,14)15/h2,4-5,8H,3,6-7H2,1H3,(H,20,21)
InChIKeyVMBWJYDTQURSRV-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.31
Rot. Bonds3

About 1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708349) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708349
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)n1cccn1
InChIInChI=1S/C12H14F3N3O3/c1-8(18-5-2-4-16-18)9(19)17-6-3-11(7-17,10(20)21)12(13,14)15/h2,4-5,8H,3,6-7H2,1H3,(H,20,21)
InChIKeyVMBWJYDTQURSRV-UHFFFAOYSA-N
XLogP1.31
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-pyrazol-1-ylpropan-1-one
CID 51076824
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-pyrazol-1-ylpropan-1-one;dihydrochloride
CID 120818010
2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]propanoic acid
CID 62317777
1-(2-methylpropanoyl)-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 118217440
1-morpholin-4-yl-2-pyrazol-1-ylpropan-1-one
CID 51076822
1-[(2S)-2-pyrazol-1-ylpropanoyl]azetidine-3-carboxylic acid
CID 129493584
1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708527
1-(4-amino-3-methylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81079606
1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709982
2-pyrazol-1-yl-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
CID 121165072
1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710168
1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65060864

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708349) is 1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)n1cccn1.
What is the InChIKey of 1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VMBWJYDTQURSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-8(18-5-2-4-16-18)9(19)17-6-3-11(7-17,10(20)21)12(13,14)15/h2,4-5,8H,3,6-7H2,1H3,(H,20,21).
What are the key properties of 1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).