methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate

C12H10F2N2O3 — CID 90376432

IUPACmethyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn[nH]c2)c(OC(F)F)c1
InChIInChI=1S/C12H10F2N2O3/c1-18-11(17)7-2-3-9(8-5-15-16-6-8)10(4-7)19-12(13)14/h2-6,12H,1H3,(H,15,16)
InChIKeyDLLNYSAKKFYMDB-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.46
Rot. Bonds4

About methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate

methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate (PubChem CID 90376432) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate
PubChem CID90376432
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Namemethyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn[nH]c2)c(OC(F)F)c1
InChIInChI=1S/C12H10F2N2O3/c1-18-11(17)7-2-3-9(8-5-15-16-6-8)10(4-7)19-12(13)14/h2-6,12H,1H3,(H,15,16)
InChIKeyDLLNYSAKKFYMDB-UHFFFAOYSA-N
XLogP2.46
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(difluoromethoxy)-N-[(1R)-1-(4-methylphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118668478
methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate
CID 159332572
methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate
CID 115512427
methyl 6-(1H-pyrazol-4-yl)pyridine-3-carboxylate
CID 126673838
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
methyl 2-(1H-pyrazol-4-yl)pyridine-4-carboxylate
CID 170171280
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
CID 170997887
tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate
CID 167421559
3-(difluoromethoxy)-4-methoxy-N-[(1R)-1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 97245131
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 90354062
N-[(3,4-difluorophenyl)methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 85470509

Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate?
The IUPAC name of methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate (CID 90376432) is methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate?
The canonical SMILES for methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate is COC(=O)c1ccc(-c2cn[nH]c2)c(OC(F)F)c1.
What is the InChIKey of methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate?
The InChIKey is DLLNYSAKKFYMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-18-11(17)7-2-3-9(8-5-15-16-6-8)10(4-7)19-12(13)14/h2-6,12H,1H3,(H,15,16).
What are the key properties of methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate?
methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate has a molecular weight of 268.22 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate is sourced from PubChem (CID 90376432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).