1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O3 — CID 63709421

IUPAC1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cn1
InChIInChI=1S/C11H12F3N3O3/c1-16-5-7(4-15-16)8(18)17-3-2-10(6-17,9(19)20)11(12,13)14/h4-5H,2-3,6H2,1H3,(H,19,20)
InChIKeyHIVAWRRHHRDWDH-UHFFFAOYSA-N
MW291.23 g/mol
LogP0.90
Rot. Bonds2

About 1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709421) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709421
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cn1
InChIInChI=1S/C11H12F3N3O3/c1-16-5-7(4-15-16)8(18)17-3-2-10(6-17,9(19)20)11(12,13)14/h4-5H,2-3,6H2,1H3,(H,19,20)
InChIKeyHIVAWRRHHRDWDH-UHFFFAOYSA-N
XLogP0.90
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-Ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709096
1-(3-Pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709414
1-[(1-Methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709648
1-(1,5-Dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710851
1-(1H-pyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63711028
1-(2-Pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63711039
1-[[1-(2-Hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65060765
1-[1-(1-Methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061217
1-[1-(1-Ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65065463
2,2-Dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 65247865
(1-Tert-butylpyrazol-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 72002119
2-[(1-Methylpyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258710

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709421) is 1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cn1cc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cn1.
What is the InChIKey of 1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HIVAWRRHHRDWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-16-5-7(4-15-16)8(18)17-3-2-10(6-17,9(19)20)11(12,13)14/h4-5H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).