1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid

C15H15F2N3O4 — CID 19470718

IUPAC1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(OC(F)F)c(NC(=O)CCn2ccc(C(=O)O)n2)c1
InChIInChI=1S/C15H15F2N3O4/c1-9-2-3-12(24-15(16)17)11(8-9)18-13(21)5-7-20-6-4-10(19-20)14(22)23/h2-4,6,8,15H,5,7H2,1H3,(H,18,21)(H,22,23)
InChIKeyBIXTTWMSUDVNSR-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.52
Rot. Bonds7

About 1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470718) has the molecular formula C15H15F2N3O4 and a molecular weight of 339.30 g/mol. Its IUPAC name is 1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470718
Molecular FormulaC15H15F2N3O4
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(OC(F)F)c(NC(=O)CCn2ccc(C(=O)O)n2)c1
InChIInChI=1S/C15H15F2N3O4/c1-9-2-3-12(24-15(16)17)11(8-9)18-13(21)5-7-20-6-4-10(19-20)14(22)23/h2-4,6,8,15H,5,7H2,1H3,(H,18,21)(H,22,23)
InChIKeyBIXTTWMSUDVNSR-UHFFFAOYSA-N
XLogP2.52
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470686
2-[3-[[2-(difluoromethoxy)-5-methylphenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500233
N-[2-(difluoromethoxy)-5-methylphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530895
1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470518
1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470570
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522251
3-[3-[[2-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506596
N-(2-methoxy-5-methylphenyl)-3-pyrazol-1-ylpropanamide
CID 46339335
1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470648
1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid
CID 19470585
3-(4-bromo-3-methylpyrazol-1-yl)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 19565658
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide
CID 19523438

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470718) is 1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid is Cc1ccc(OC(F)F)c(NC(=O)CCn2ccc(C(=O)O)n2)c1.
What is the InChIKey of 1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is BIXTTWMSUDVNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O4/c1-9-2-3-12(24-15(16)17)11(8-9)18-13(21)5-7-20-6-4-10(19-20)14(22)23/h2-4,6,8,15H,5,7H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 339.30 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).