1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C14H21N3O3 — CID 119354004

IUPAC1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)11-7-10(16(4)15-11)12(18)17-6-5-9(8-17)13(19)20/h7,9H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyAFWGXGZEFWAZPT-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.26
Rot. Bonds2

About 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid

1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119354004) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119354004
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)11-7-10(16(4)15-11)12(18)17-6-5-9(8-17)13(19)20/h7,9H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyAFWGXGZEFWAZPT-UHFFFAOYSA-N
XLogP1.26
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone
CID 86863782
1-[2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119235877
(3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 78996840
ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate
CID 46947984
(3-tert-butyl-1-methylpyrazol-5-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398116
(3R)-1-(2-methylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917576
4-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229364
(3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 81119737
[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 78899968
1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079262
(3-tert-butyl-1-methylpyrazol-5-yl)-(1,4-diazepan-1-yl)methanone
CID 119417802
(3-tert-butyl-1-methylpyrazol-5-yl)-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 95754590

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 119354004) is 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid is Cn1nc(C(C)(C)C)cc1C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AFWGXGZEFWAZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)11-7-10(16(4)15-11)12(18)17-6-5-9(8-17)13(19)20/h7,9H,5-6,8H2,1-4H3,(H,19,20).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).