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

C14H18F3N3O4 — CID 59843311

IUPAC1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](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)/t8-/m1/s1
InChIKeyHVOGBQAGENCOTQ-MRVPVSSYSA-N
MW349.31 g/mol
LogP2.78
Rot. Bonds2

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

1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 59843311) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID59843311
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Name1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](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)/t8-/m1/s1
InChIKeyHVOGBQAGENCOTQ-MRVPVSSYSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 606540
3-(difluoromethyl)-1-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
CID 129892185
1-Ethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 7017777
1-[(dimethylcarbamoyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 50896622
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-5-carboxylic acid
CID 59398486
5-[(tert-butoxy)carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 68249308
5-[(tert-butoxy)carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 90462660
3-(1-((tert-butoxy)carbonyl)pyrrolidin-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 145875180
3-methyl-1-(pentan-3-yl)-1H-pyrazole-5-carboxylic acid
CID 71695409
3-({[(tert-butoxy)carbonyl]amino}methyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 129981346
1-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 145867548
1-ethyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
CID 7017780

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 59843311) is 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@@H](n2nc(C(F)(F)F)cc2C(=O)O)C1.
What is the InChIKey of 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is HVOGBQAGENCOTQ-MRVPVSSYSA-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)/t8-/m1/s1.
What are the key properties of 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-[(3R)-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-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 59843311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).