3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H21N3O3 — CID 115989215

IUPAC3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCc1nn(C)cc1CNC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C14H21N3O3/c1-5-9-8(7-17(4)16-9)6-15-12(18)10-11(13(19)20)14(10,2)3/h7,10-11H,5-6H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyVEBKRXCBWKUEDR-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.96
Rot. Bonds5

About 3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 115989215) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID115989215
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCc1nn(C)cc1CNC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C14H21N3O3/c1-5-9-8(7-17(4)16-9)6-15-12(18)10-11(13(19)20)14(10,2)3/h7,10-11H,5-6H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyVEBKRXCBWKUEDR-UHFFFAOYSA-N
XLogP0.96
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688886
2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 115886751
2,2-dimethyl-3-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114124827
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,1-dimethylurea
CID 115887051
1-cyclopentyl-3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]urea
CID 115887050
1-(aminomethyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 112668695
(2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 114007698
2-[[2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]acetyl]amino]acetic acid
CID 115991130
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-hydroxy-2-methylpropanamide
CID 103430361
1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea
CID 91661490
5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-5-oxopentanoic acid
CID 112668369
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 120705685

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 115989215) is 3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCc1nn(C)cc1CNC(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is VEBKRXCBWKUEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-9-8(7-17(4)16-9)6-15-12(18)10-11(13(19)20)14(10,2)3/h7,10-11H,5-6H2,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 115989215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).