N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide

C25H36FN5O2 — CID 46080417

IUPACN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
SMILESCOCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)C1CCC1
InChIInChI=1S/C25H36FN5O2/c1-19-23(18-30(11-6-16-33-3)25(32)20-7-4-8-20)24(29-14-12-28(2)13-15-29)31(27-19)22-10-5-9-21(26)17-22/h5,9-10,17,20H,4,6-8,11-16,18H2,1-3H3
InChIKeyQHLCMCVLLXFSFY-UHFFFAOYSA-N
MW457.59 g/mol
LogP3.24
Rot. Bonds9

About N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide (PubChem CID 46080417) has the molecular formula C25H36FN5O2 and a molecular weight of 457.59 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
PubChem CID46080417
Molecular FormulaC25H36FN5O2
Molecular Weight457.59 g/mol
Exact Mass457.29
IUPAC NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
SMILESCOCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)C1CCC1
InChIInChI=1S/C25H36FN5O2/c1-19-23(18-30(11-6-16-33-3)25(32)20-7-4-8-20)24(29-14-12-28(2)13-15-29)31(27-19)22-10-5-9-21(26)17-22/h5,9-10,17,20H,4,6-8,11-16,18H2,1-3H3
InChIKeyQHLCMCVLLXFSFY-UHFFFAOYSA-N
XLogP3.24
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 46080403
3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea
CID 46080497
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 46079291
4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 42877701
3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46080411
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)-3-nitrobenzamide
CID 46080400
2-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46078929
3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea
CID 46079322
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42877042
2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 42877724
1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea
CID 42877728
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide
CID 46080767

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide (CID 46080417) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide.
What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide is COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)C1CCC1.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide?
The InChIKey is QHLCMCVLLXFSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN5O2/c1-19-23(18-30(11-6-16-33-3)25(32)20-7-4-8-20)24(29-14-12-28(2)13-15-29)31(27-19)22-10-5-9-21(26)17-22/h5,9-10,17,20H,4,6-8,11-16,18H2,1-3H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide?
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide has a molecular weight of 457.59 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide is sourced from PubChem (CID 46080417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).