1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C13H18FN3O3 — CID 119258103

IUPAC1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)N2CCC(F)(C(=O)O)C2)cn1
InChIInChI=1S/C13H18FN3O3/c1-12(2,3)17-7-9(6-15-17)10(18)16-5-4-13(14,8-16)11(19)20/h6-7H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyCVBAVWDWFFXPRY-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.28
Rot. Bonds2

About 1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258103) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258103
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)N2CCC(F)(C(=O)O)C2)cn1
InChIInChI=1S/C13H18FN3O3/c1-12(2,3)17-7-9(6-15-17)10(18)16-5-4-13(14,8-16)11(19)20/h6-7H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyCVBAVWDWFFXPRY-UHFFFAOYSA-N
XLogP1.28
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-Tert-butylpyrazol-4-yl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 165154405
1-[(1-Ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709096
1-(1-Methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709421
1-[(1-Methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709648
(1-Tert-butylpyrazol-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 72002119
(1-tert-butylpyrazol-4-yl)-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 97979114
(1-tert-butylpyrazol-4-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 97979115
1-[(1-Propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103573389
1-[(1-Propan-2-ylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 108388027
[3-Hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 113241015
1-[1-Tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257334
1-(1,5-Dimethylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258042

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258103) is 1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is CC(C)(C)n1cc(C(=O)N2CCC(F)(C(=O)O)C2)cn1.
What is the InChIKey of 1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is CVBAVWDWFFXPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-12(2,3)17-7-9(6-15-17)10(18)16-5-4-13(14,8-16)11(19)20/h6-7H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of 1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 283.30 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).