methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate

C17H12F2N2O2 — CID 135066487

IUPACmethyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(F)cc2F)nc1-c1ccccc1
InChIInChI=1S/C17H12F2N2O2/c1-23-17(22)13-10-21(15-8-7-12(18)9-14(15)19)20-16(13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyULQAVCRBLPEOMW-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.60
Rot. Bonds3

About methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate

methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate (PubChem CID 135066487) has the molecular formula C17H12F2N2O2 and a molecular weight of 314.29 g/mol. Its IUPAC name is methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate
PubChem CID135066487
Molecular FormulaC17H12F2N2O2
Molecular Weight314.29 g/mol
Exact Mass314.09
IUPAC Namemethyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(F)cc2F)nc1-c1ccccc1
InChIInChI=1S/C17H12F2N2O2/c1-23-17(22)13-10-21(15-8-7-12(18)9-14(15)19)20-16(13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyULQAVCRBLPEOMW-UHFFFAOYSA-N
XLogP3.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate (CID 135066487) is methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate is COC(=O)c1cn(-c2ccc(F)cc2F)nc1-c1ccccc1.
What is the InChIKey of methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate?
The InChIKey is ULQAVCRBLPEOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O2/c1-23-17(22)13-10-21(15-8-7-12(18)9-14(15)19)20-16(13)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate?
methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate has a molecular weight of 314.29 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135066487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).