ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate

C19H14F2N4O2 — CID 75404020

IUPACethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1-c1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C19H14F2N4O2/c1-2-27-19(26)17-12(10-25(24-17)11-6-4-3-5-7-11)18-22-15-8-13(20)14(21)9-16(15)23-18/h3-10H,2H2,1H3,(H,22,23)
InChIKeyQCEWIHBLGPMURG-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.87
Rot. Bonds4

About ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate

ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate (PubChem CID 75404020) has the molecular formula C19H14F2N4O2 and a molecular weight of 368.34 g/mol. Its IUPAC name is ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate
PubChem CID75404020
Molecular FormulaC19H14F2N4O2
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Nameethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1-c1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C19H14F2N4O2/c1-2-27-19(26)17-12(10-25(24-17)11-6-4-3-5-7-11)18-22-15-8-13(20)14(21)9-16(15)23-18/h3-10H,2H2,1H3,(H,22,23)
InChIKeyQCEWIHBLGPMURG-UHFFFAOYSA-N
XLogP3.87
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate (CID 75404020) is ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1-c1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is QCEWIHBLGPMURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2/c1-2-27-19(26)17-12(10-25(24-17)11-6-4-3-5-7-11)18-22-15-8-13(20)14(21)9-16(15)23-18/h3-10H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate?
ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 368.34 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5,6-difluoro-1H-benzimidazol-2-yl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 75404020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).