1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H16F3N3O3 — CID 65060765

IUPAC1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cnn(CCO)c2)C1
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)11(10(20)21)1-2-17(8-11)6-9-5-16-18(7-9)3-4-19/h5,7,19H,1-4,6,8H2,(H,20,21)
InChIKeyOYGGEEQOMHYZDR-UHFFFAOYSA-N
MW307.27 g/mol
LogP0.71
Rot. Bonds5

About 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65060765) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65060765
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cnn(CCO)c2)C1
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)11(10(20)21)1-2-17(8-11)6-9-5-16-18(7-9)3-4-19/h5,7,19H,1-4,6,8H2,(H,20,21)
InChIKeyOYGGEEQOMHYZDR-UHFFFAOYSA-N
XLogP0.71
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65060765) is 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2cnn(CCO)c2)C1.
What is the InChIKey of 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OYGGEEQOMHYZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c13-12(14,15)11(10(20)21)1-2-17(8-11)6-9-5-16-18(7-9)3-4-19/h5,7,19H,1-4,6,8H2,(H,20,21).
What are the key properties of 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.27 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65060765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).