5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid

C16H21N3O4 — CID 120550634

IUPAC5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid
SMILESCc1nn(C(C)(C)C)cc1C(C)NC(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C16H21N3O4/c1-9(11-8-19(16(3,4)5)18-10(11)2)17-14(20)12-6-7-13(23-12)15(21)22/h6-9H,1-5H3,(H,17,20)(H,21,22)
InChIKeyYXKBMLFYQGITTC-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.73
Rot. Bonds4

About 5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid

5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid (PubChem CID 120550634) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid
PubChem CID120550634
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid
SMILESCc1nn(C(C)(C)C)cc1C(C)NC(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C16H21N3O4/c1-9(11-8-19(16(3,4)5)18-10(11)2)17-14(20)12-6-7-13(23-12)15(21)22/h6-9H,1-5H3,(H,17,20)(H,21,22)
InChIKeyYXKBMLFYQGITTC-UHFFFAOYSA-N
XLogP2.73
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 122010224
1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea
CID 75523892
N'-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-N-(1-methylpyrazol-3-yl)oxamide
CID 91648574
5-[[(1R)-1-(3,4-dimethylphenyl)ethyl]carbamoyl]furan-2-carboxylic acid
CID 129466583
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(dimethylamino)piperidine-1-carboxamide
CID 75478681
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,5-dimethylmorpholine-4-carboxamide
CID 86795872
3-[[(1R)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]amino]-2,2-dimethylpropanamide
CID 99777362
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19466908
1-tert-butyl-3-methyl-4-propan-2-ylpyrazole
CID 126758593
(5R)-N-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 99795104
1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
CID 86795561
5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid
CID 129467966

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid (CID 120550634) is 5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid is Cc1nn(C(C)(C)C)cc1C(C)NC(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid?
The InChIKey is YXKBMLFYQGITTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-9(11-8-19(16(3,4)5)18-10(11)2)17-14(20)12-6-7-13(23-12)15(21)22/h6-9H,1-5H3,(H,17,20)(H,21,22).
What are the key properties of 5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid?
5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 120550634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).