1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C14H18F3N3O4 — CID 69300588

IUPAC1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(C(F)(F)F)cc2C(=O)O)C1
InChIInChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(23)19-5-4-8(7-19)20-9(11(21)22)6-10(18-20)14(15,16)17/h6,8H,4-5,7H2,1-3H3,(H,21,22)
InChIKeyHVOGBQAGENCOTQ-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.78
Rot. Bonds2

About 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 69300588) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID69300588
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(C(F)(F)F)cc2C(=O)O)C1
InChIInChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(23)19-5-4-8(7-19)20-9(11(21)22)6-10(18-20)14(15,16)17/h6,8H,4-5,7H2,1-3H3,(H,21,22)
InChIKeyHVOGBQAGENCOTQ-UHFFFAOYSA-N
XLogP2.78
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 69300588) is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC(n2nc(C(F)(F)F)cc2C(=O)O)C1.
What is the InChIKey of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is HVOGBQAGENCOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(23)19-5-4-8(7-19)20-9(11(21)22)6-10(18-20)14(15,16)17/h6,8H,4-5,7H2,1-3H3,(H,21,22).
What are the key properties of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 349.31 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 69300588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).