[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid

C26H29F2N5O3 — CID 67321670

IUPAC[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
SMILESCN1CCN(CCCN(C(=O)O)c2cccc(Cc3nn(-c4cc(F)cc(F)c4)ccc3=O)c2)CC1
InChIInChI=1S/C26H29F2N5O3/c1-30-10-12-31(13-11-30)7-3-8-32(26(35)36)22-5-2-4-19(14-22)15-24-25(34)6-9-33(29-24)23-17-20(27)16-21(28)18-23/h2,4-6,9,14,16-18H,3,7-8,10-13,15H2,1H3,(H,35,36)
InChIKeyJBYFFUWYKPIJEE-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.22
Rot. Bonds8

About [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid

[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid (PubChem CID 67321670) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid.

Molecular Properties

Compound Name[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
PubChem CID67321670
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
SMILESCN1CCN(CCCN(C(=O)O)c2cccc(Cc3nn(-c4cc(F)cc(F)c4)ccc3=O)c2)CC1
InChIInChI=1S/C26H29F2N5O3/c1-30-10-12-31(13-11-30)7-3-8-32(26(35)36)22-5-2-4-19(14-22)15-24-25(34)6-9-33(29-24)23-17-20(27)16-21(28)18-23/h2,4-6,9,14,16-18H,3,7-8,10-13,15H2,1H3,(H,35,36)
InChIKeyJBYFFUWYKPIJEE-UHFFFAOYSA-N
XLogP3.22
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-{4-[3-(4-acetylpiperazin-1-yl)propyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl}ethan-1-one
CID 11577209
1-[1-(2,5-difluorophenyl)-4-[3-(4-acetylpiperazin-1-yl)propyl]-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]ethan-1-one
CID 11590877
1-{4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl}ethan-1-one
CID 11626574
1-{4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl}ethan-1-one
CID 11626838
1-[(R)-4-[3-(4-acetyl-piperazin-1-yl)-propyl]-1-(2,5-difluoro-phenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-ethanone
CID 44442301
1-[(4r)-4-[3-(4-Acetylpiperazin-1-Yl)propyl]-1-(2-Fluoro-5-Methylphenyl)-4-Phenyl-4,5-Dihydro-1h-Pyrazol-3-Yl]ethanone
CID 11539950
7-[4-(2,4-Difluorobenzoyl)piperazine-1-carbonyl]-5-methyl-2-phenyl-pyrazolo[4,3-c]pyridin-3-one
CID 44054890
3-(4-Benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 9071420
Ethyl(3-{[4-oxo-1-(3,4,5-trifluorophenyl)-1,4-dihydropyridazin-3-yl]methyl}phenyl)carbamate
CID 53308107
2-methylpropyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 53308182
propyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 53308183
ethyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 53308250

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid?
The IUPAC name of [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid (CID 67321670) is [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid.
What is the SMILES notation for [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid?
The canonical SMILES for [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid is CN1CCN(CCCN(C(=O)O)c2cccc(Cc3nn(-c4cc(F)cc(F)c4)ccc3=O)c2)CC1.
What is the InChIKey of [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid?
The InChIKey is JBYFFUWYKPIJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-30-10-12-31(13-11-30)7-3-8-32(26(35)36)22-5-2-4-19(14-22)15-24-25(34)6-9-33(29-24)23-17-20(27)16-21(28)18-23/h2,4-6,9,14,16-18H,3,7-8,10-13,15H2,1H3,(H,35,36).
What are the key properties of [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid?
[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid has a molecular weight of 497.55 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid is sourced from PubChem (CID 67321670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).