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

C14H13F2N3O4 — CID 19470686

IUPAC1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESO=C(CCn1ccc(C(=O)O)n1)Nc1ccccc1OC(F)F
InChIInChI=1S/C14H13F2N3O4/c15-14(16)23-11-4-2-1-3-9(11)17-12(20)6-8-19-7-5-10(18-19)13(21)22/h1-5,7,14H,6,8H2,(H,17,20)(H,21,22)
InChIKeyLFPZGERCGGLQGM-UHFFFAOYSA-N
MW325.27 g/mol
LogP2.21
Rot. Bonds7

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

1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470686) has the molecular formula C14H13F2N3O4 and a molecular weight of 325.27 g/mol. Its IUPAC name is 1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470686
Molecular FormulaC14H13F2N3O4
Molecular Weight325.27 g/mol
Exact Mass325.09
IUPAC Name1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESO=C(CCn1ccc(C(=O)O)n1)Nc1ccccc1OC(F)F
InChIInChI=1S/C14H13F2N3O4/c15-14(16)23-11-4-2-1-3-9(11)17-12(20)6-8-19-7-5-10(18-19)13(21)22/h1-5,7,14H,6,8H2,(H,17,20)(H,21,22)
InChIKeyLFPZGERCGGLQGM-UHFFFAOYSA-N
XLogP2.21
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470718
3-[3-[[2-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506596
3-(4-bromo-3-methylpyrazol-1-yl)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 19565658
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)phenyl]-2-pyrazol-1-ylacetamide
CID 39723759
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 2710467
N-[2-(difluoromethoxy)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093501
N-[2-(difluoromethoxy)phenyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 27147340
2-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]sulfanylbenzoic acid
CID 5019415
1-[(2,6-dichlorophenoxy)methyl]-N-[2-(difluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19269950
N-[2-(difluoromethoxy)phenyl]-3-hydroxy-3-phenylpropanamide
CID 110883082

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470686) is 1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid is O=C(CCn1ccc(C(=O)O)n1)Nc1ccccc1OC(F)F.
What is the InChIKey of 1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is LFPZGERCGGLQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O4/c15-14(16)23-11-4-2-1-3-9(11)17-12(20)6-8-19-7-5-10(18-19)13(21)22/h1-5,7,14H,6,8H2,(H,17,20)(H,21,22).
What are the key properties of 1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 325.27 g/mol, XLogP of 2.21, 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)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).