5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid

C18H25N3O4 — CID 119245670

IUPAC5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C18H25N3O4/c1-11(2)10-21-13(4)15(12(3)20-21)6-8-17(22)19-9-14-5-7-16(25-14)18(23)24/h5,7,11H,6,8-10H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyODBZLTVLHKZLCN-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.70
Rot. Bonds8

About 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid

5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid (PubChem CID 119245670) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid
PubChem CID119245670
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C18H25N3O4/c1-11(2)10-21-13(4)15(12(3)20-21)6-8-17(22)19-9-14-5-7-16(25-14)18(23)24/h5,7,11H,6,8-10H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyODBZLTVLHKZLCN-UHFFFAOYSA-N
XLogP2.70
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978444
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(ethoxymethyl)phenyl]methyl]propanamide
CID 37358059
methyl N-[4-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]carbamate
CID 55732390
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]propanamide
CID 87043515
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide
CID 55747151
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 30548586
5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]furan-2-carboxylic acid
CID 119246060
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide
CID 55798683
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide
CID 55716936
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(N-methylanilino)ethyl]propanamide
CID 31688293
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 35161652
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide;hydrochloride
CID 119526626

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid (CID 119245670) is 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid is Cc1nn(CC(C)C)c(C)c1CCC(=O)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid?
The InChIKey is ODBZLTVLHKZLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-11(2)10-21-13(4)15(12(3)20-21)6-8-17(22)19-9-14-5-7-16(25-14)18(23)24/h5,7,11H,6,8-10H2,1-4H3,(H,19,22)(H,23,24).
What are the key properties of 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid?
5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119245670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).