methyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate

C16H13F2N5O3 — CID 155680609

IUPACmethyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(NC(=O)c3ccn[nH]3)c(C(F)F)n2)cc1
InChIInChI=1S/C16H13F2N5O3/c1-26-16(25)9-2-4-10(5-3-9)23-8-12(13(22-23)14(17)18)20-15(24)11-6-7-19-21-11/h2-8,14H,1H3,(H,19,21)(H,20,24)
InChIKeyQPJZBGKVFXIWDB-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.57
Rot. Bonds5

About methyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate

methyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate (PubChem CID 155680609) has the molecular formula C16H13F2N5O3 and a molecular weight of 361.31 g/mol. Its IUPAC name is methyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate
PubChem CID155680609
Molecular FormulaC16H13F2N5O3
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC Namemethyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(NC(=O)c3ccn[nH]3)c(C(F)F)n2)cc1
InChIInChI=1S/C16H13F2N5O3/c1-26-16(25)9-2-4-10(5-3-9)23-8-12(13(22-23)14(17)18)20-15(24)11-6-7-19-21-11/h2-8,14H,1H3,(H,19,21)(H,20,24)
InChIKeyQPJZBGKVFXIWDB-UHFFFAOYSA-N
XLogP2.57
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate (CID 155680609) is methyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate is COC(=O)c1ccc(-n2cc(NC(=O)c3ccn[nH]3)c(C(F)F)n2)cc1.
What is the InChIKey of methyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate?
The InChIKey is QPJZBGKVFXIWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O3/c1-26-16(25)9-2-4-10(5-3-9)23-8-12(13(22-23)14(17)18)20-15(24)11-6-7-19-21-11/h2-8,14H,1H3,(H,19,21)(H,20,24).
What are the key properties of methyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate?
methyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate has a molecular weight of 361.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(difluoromethyl)-4-(1H-pyrazole-5-carbonylamino)pyrazol-1-yl]benzoate is sourced from PubChem (CID 155680609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).