5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide

C22H22BrF2N3O4 — CID 19338473

IUPAC5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3cc(Br)ccc3OC(F)F)cn2)cc1OCC
InChIInChI=1S/C22H22BrF2N3O4/c1-3-30-19-7-5-14(9-20(19)31-4-2)12-28-13-16(11-26-28)27-21(29)17-10-15(23)6-8-18(17)32-22(24)25/h5-11,13,22H,3-4,12H2,1-2H3,(H,27,29)
InChIKeyVZXMZMDCOVQDSR-UHFFFAOYSA-N
MW510.34 g/mol
LogP5.34
Rot. Bonds10

About 5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide

5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide (PubChem CID 19338473) has the molecular formula C22H22BrF2N3O4 and a molecular weight of 510.34 g/mol. Its IUPAC name is 5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide
PubChem CID19338473
Molecular FormulaC22H22BrF2N3O4
Molecular Weight510.34 g/mol
Exact Mass509.08
IUPAC Name5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3cc(Br)ccc3OC(F)F)cn2)cc1OCC
InChIInChI=1S/C22H22BrF2N3O4/c1-3-30-19-7-5-14(9-20(19)31-4-2)12-28-13-16(11-26-28)27-21(29)17-10-15(23)6-8-18(17)32-22(24)25/h5-11,13,22H,3-4,12H2,1-2H3,(H,27,29)
InChIKeyVZXMZMDCOVQDSR-UHFFFAOYSA-N
XLogP5.34
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.34
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dichloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338545
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-(difluoromethoxy)-3-ethoxybenzamide
CID 19408808
1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272431
3,4-diethoxy-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336383
4-(difluoromethoxy)-3-ethoxy-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340365
5-bromo-2-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292362
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477039
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19338461
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552136
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(3-methylpyrazol-1-yl)propanamide
CID 19537035
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480779
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-(difluoromethoxy)-3-ethoxybenzamide
CID 19410483

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide?
The IUPAC name of 5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide (CID 19338473) is 5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide is CCOc1ccc(Cn2cc(NC(=O)c3cc(Br)ccc3OC(F)F)cn2)cc1OCC.
What is the InChIKey of 5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide?
The InChIKey is VZXMZMDCOVQDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF2N3O4/c1-3-30-19-7-5-14(9-20(19)31-4-2)12-28-13-16(11-26-28)27-21(29)17-10-15(23)6-8-18(17)32-22(24)25/h5-11,13,22H,3-4,12H2,1-2H3,(H,27,29).
What are the key properties of 5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide?
5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide has a molecular weight of 510.34 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(difluoromethoxy)benzamide is sourced from PubChem (CID 19338473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).