4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide

C20H18BrF2N3O3 — CID 4865672

IUPAC4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)ccc1OC(F)F
InChIInChI=1S/C20H18BrF2N3O3/c1-2-28-18-9-16(7-8-17(18)29-20(22)23)25-19(27)14-5-3-13(4-6-14)11-26-12-15(21)10-24-26/h3-10,12,20H,2,11H2,1H3,(H,25,27)
InChIKeyFWHGPSXBXCMJIA-UHFFFAOYSA-N
MW466.28 g/mol
LogP4.95
Rot. Bonds8

About 4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide

4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide (PubChem CID 4865672) has the molecular formula C20H18BrF2N3O3 and a molecular weight of 466.28 g/mol. Its IUPAC name is 4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide.

Molecular Properties

Compound Name4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide
PubChem CID4865672
Molecular FormulaC20H18BrF2N3O3
Molecular Weight466.28 g/mol
Exact Mass465.05
IUPAC Name4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)ccc1OC(F)F
InChIInChI=1S/C20H18BrF2N3O3/c1-2-28-18-9-16(7-8-17(18)29-20(22)23)25-19(27)14-5-3-13(4-6-14)11-26-12-15(21)10-24-26/h3-10,12,20H,2,11H2,1H3,(H,25,27)
InChIKeyFWHGPSXBXCMJIA-UHFFFAOYSA-N
XLogP4.95
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide?
The IUPAC name of 4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide (CID 4865672) is 4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide.
What is the SMILES notation for 4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide?
The canonical SMILES for 4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide is CCOc1cc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)ccc1OC(F)F.
What is the InChIKey of 4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide?
The InChIKey is FWHGPSXBXCMJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N3O3/c1-2-28-18-9-16(7-8-17(18)29-20(22)23)25-19(27)14-5-3-13(4-6-14)11-26-12-15(21)10-24-26/h3-10,12,20H,2,11H2,1H3,(H,25,27).
What are the key properties of 4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide?
4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide has a molecular weight of 466.28 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]benzamide is sourced from PubChem (CID 4865672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).