N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide

C33H54FN5O — CID 42877818

IUPACN-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide
SMILESCCCCCCCCCCCC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C(C)C)CC1)C(C)C
InChIInChI=1S/C33H54FN5O/c1-7-8-9-10-11-12-13-14-15-19-32(40)38(27(4)5)25-31-28(6)35-39(30-18-16-17-29(34)24-30)33(31)37-22-20-36(21-23-37)26(2)3/h16-18,24,26-27H,7-15,19-23,25H2,1-6H3
InChIKeyIBMYKRGNBCXTGX-UHFFFAOYSA-N
MW555.83 g/mol
LogP7.51
Rot. Bonds16

About N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide (PubChem CID 42877818) has the molecular formula C33H54FN5O and a molecular weight of 555.83 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide
PubChem CID42877818
Molecular FormulaC33H54FN5O
Molecular Weight555.83 g/mol
Exact Mass555.43
IUPAC NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide
SMILESCCCCCCCCCCCC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C(C)C)CC1)C(C)C
InChIInChI=1S/C33H54FN5O/c1-7-8-9-10-11-12-13-14-15-19-32(40)38(27(4)5)25-31-28(6)35-39(30-18-16-17-29(34)24-30)33(31)37-22-20-36(21-23-37)26(2)3/h16-18,24,26-27H,7-15,19-23,25H2,1-6H3
InChIKeyIBMYKRGNBCXTGX-UHFFFAOYSA-N
XLogP7.51
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.83
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide
CID 46080767
3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876686
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide
CID 93008899
3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876685
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide
CID 46078054
N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide
CID 46079410
2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide
CID 46080700
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 46079407
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]butanamide
CID 46080531
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide
CID 46079403
3-cyclopentyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46078967
3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
CID 46080806

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide (CID 42877818) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide.
What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide is CCCCCCCCCCCC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C(C)C)CC1)C(C)C.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide?
The InChIKey is IBMYKRGNBCXTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54FN5O/c1-7-8-9-10-11-12-13-14-15-19-32(40)38(27(4)5)25-31-28(6)35-39(30-18-16-17-29(34)24-30)33(31)37-22-20-36(21-23-37)26(2)3/h16-18,24,26-27H,7-15,19-23,25H2,1-6H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide?
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide has a molecular weight of 555.83 g/mol, XLogP of 7.51, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide is sourced from PubChem (CID 42877818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).