1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C17H28N4O3 — CID 122079262

IUPAC1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)N2CCC(C(=O)O)C2)n(C(C)(C)C)n1
InChIInChI=1S/C17H28N4O3/c1-16(2,3)12-9-13(21(19-12)17(4,5)6)18-15(24)20-8-7-11(10-20)14(22)23/h9,11H,7-8,10H2,1-6H3,(H,18,24)(H,22,23)
InChIKeyJVNAQBPXPJDHSA-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.87
Rot. Bonds2

About 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122079262) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122079262
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)N2CCC(C(=O)O)C2)n(C(C)(C)C)n1
InChIInChI=1S/C17H28N4O3/c1-16(2,3)12-9-13(21(19-12)17(4,5)6)18-15(24)20-8-7-11(10-20)14(22)23/h9,11H,7-8,10H2,1-6H3,(H,18,24)(H,22,23)
InChIKeyJVNAQBPXPJDHSA-UHFFFAOYSA-N
XLogP2.87
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122079257
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122075912
1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122075393
(3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97321206
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354004
N-(1,3-ditert-butylpyrazol-5-yl)-2-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 139009277
(3R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 129414668
1-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075426
(3S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81118220
1-[(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122084884
1-[[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122088889
1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122089621

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122079262) is 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)(C)c1cc(NC(=O)N2CCC(C(=O)O)C2)n(C(C)(C)C)n1.
What is the InChIKey of 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JVNAQBPXPJDHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-16(2,3)12-9-13(21(19-12)17(4,5)6)18-15(24)20-8-7-11(10-20)14(22)23/h9,11H,7-8,10H2,1-6H3,(H,18,24)(H,22,23).
What are the key properties of 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122079262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).