methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C14H14F2N2O2 — CID 125461575

IUPACmethyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc(C)cc2)nc1C(F)F
InChIInChI=1S/C14H14F2N2O2/c1-9-3-5-10(6-4-9)7-18-8-11(14(19)20-2)12(17-18)13(15)16/h3-6,8,13H,7H2,1-2H3
InChIKeyJBRGBGINWVLOSN-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.96
Rot. Bonds4

About methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 125461575) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID125461575
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Namemethyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc(C)cc2)nc1C(F)F
InChIInChI=1S/C14H14F2N2O2/c1-9-3-5-10(6-4-9)7-18-8-11(14(19)20-2)12(17-18)13(15)16/h3-6,8,13H,7H2,1-2H3
InChIKeyJBRGBGINWVLOSN-UHFFFAOYSA-N
XLogP2.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 66668959
methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate
CID 130267404
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8949404
methyl (2R)-3-hydroxy-2-[[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]propanoate
CID 9277967
lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
CID 160666865
4-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]benzoic acid
CID 175087176
1-[(4-methylphenyl)methyl]-3-propan-2-ylpyrazol-4-amine
CID 83222405
methyl 2-benzylindazole-4-carboxylate
CID 90133630
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19517551
methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate
CID 58930575
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
methyl 6-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 130095660

Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 125461575) is methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is COC(=O)c1cn(Cc2ccc(C)cc2)nc1C(F)F.
What is the InChIKey of methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is JBRGBGINWVLOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-9-3-5-10(6-4-9)7-18-8-11(14(19)20-2)12(17-18)13(15)16/h3-6,8,13H,7H2,1-2H3.
What are the key properties of methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 280.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 125461575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).