N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide

C27H36FN5OS — CID 46080380

IUPACN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
SMILESCc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)Cc1cccs1
InChIInChI=1S/C27H36FN5OS/c1-20(2)10-11-32(26(34)18-24-9-6-16-35-24)19-25-21(3)29-33(23-8-5-7-22(28)17-23)27(25)31-14-12-30(4)13-15-31/h5-9,16-17,20H,10-15,18-19H2,1-4H3
InChIKeyCSOIEVJVDJAIBP-UHFFFAOYSA-N
MW497.68 g/mol
LogP4.75
Rot. Bonds9

About N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide (PubChem CID 46080380) has the molecular formula C27H36FN5OS and a molecular weight of 497.68 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
PubChem CID46080380
Molecular FormulaC27H36FN5OS
Molecular Weight497.68 g/mol
Exact Mass497.26
IUPAC NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
SMILESCc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)Cc1cccs1
InChIInChI=1S/C27H36FN5OS/c1-20(2)10-11-32(26(34)18-24-9-6-16-35-24)19-25-21(3)29-33(23-8-5-7-22(28)17-23)27(25)31-14-12-30(4)13-15-31/h5-9,16-17,20H,10-15,18-19H2,1-4H3
InChIKeyCSOIEVJVDJAIBP-UHFFFAOYSA-N
XLogP4.75
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 42733092
N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide
CID 2742745
N-(2-(4-fluorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-(thiophen-2-yl)acetamide
CID 3276415
2-(3-Fluorophenyl)-1-{4-[3-(thiophen-2-YL)-1H-pyrazol-5-YL]piperazin-1-YL}ethan-1-one
CID 75527399
N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-3-yl}-2-(3-thienyl)acetamide
CID 91904825
2-Phenyl-1-{4-[3-(thiophen-2-YL)-1H-pyrazol-5-YL]piperazin-1-YL}butan-1-one
CID 91914538
1-[[5-(4-Ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea
CID 46170001
US10577360, Example 115
CID 132035759
(4-(6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridazin-3-yl)piperazin-1-yl)(thiophen-2-yl)methanone
CID 25668046
1-(4-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)piperazin-1-yl)-2-(thiophen-2-yl)ethanone
CID 91629026
1-(4-((1-(4-fluorophenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)-2-(thiophen-2-yl)ethanone
CID 30857925
1-(4-((1-(3-fluorophenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)-2-(thiophen-2-yl)ethanone
CID 30858052

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-methylbutyl)-2-thiophen-2-ylacetamide?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide (CID 46080380) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide is Cc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)Cc1cccs1.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?
The InChIKey is CSOIEVJVDJAIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5OS/c1-20(2)10-11-32(26(34)18-24-9-6-16-35-24)19-25-21(3)29-33(23-8-5-7-22(28)17-23)27(25)31-14-12-30(4)13-15-31/h5-9,16-17,20H,10-15,18-19H2,1-4H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide has a molecular weight of 497.68 g/mol, XLogP of 4.75, 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-methylbutyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 46080380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).