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

C25H32FN5O2S — CID 46169982

IUPACN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide
SMILESCOCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)Cc1cccs1
InChIInChI=1S/C25H32FN5O2S/c1-19-23(18-30(13-14-33-3)24(32)17-22-8-5-15-34-22)25(29-11-9-28(2)10-12-29)31(27-19)21-7-4-6-20(26)16-21/h4-8,15-16H,9-14,17-18H2,1-3H3
InChIKeyJRKBMRUJERBXOP-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.35
Rot. Bonds9

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

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide (PubChem CID 46169982) has the molecular formula C25H32FN5O2S and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide
PubChem CID46169982
Molecular FormulaC25H32FN5O2S
Molecular Weight485.63 g/mol
Exact Mass485.23
IUPAC NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide
SMILESCOCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)Cc1cccs1
InChIInChI=1S/C25H32FN5O2S/c1-19-23(18-30(13-14-33-3)24(32)17-22-8-5-15-34-22)25(29-11-9-28(2)10-12-29)31(27-19)21-7-4-6-20(26)16-21/h4-8,15-16H,9-14,17-18H2,1-3H3
InChIKeyJRKBMRUJERBXOP-UHFFFAOYSA-N
XLogP3.35
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
1-(4-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)piperazin-1-yl)-2-(thiophen-2-yl)ethanone
CID 91629026
N-[2-(4-Fluorophenyl)-2H,4H,6H-thieno[3,4-C]pyrazol-3-YL]-2-(morpholin-4-YL)-2-oxoacetamide
CID 7423999
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine
CID 42690237
{[5-(4-Ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-propyl-1H-pyrazol-4-YL]methyl}[(3-methylthiophen-2-YL)methyl]propylamine
CID 42690463
N-{[1-(3-Fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-YL)-1H-pyrazol-4-YL]methyl}-N-(3-methylbutyl)-2-(phenylsulfanyl)acetamide
CID 42877699
3-tert-butyl-1-(4-fluorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 45974240
N-{[1-(3-Fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-YL)-1H-pyrazol-4-YL]methyl}-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 46078927
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 46079282
N-{[1-(3-Fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-YL)-1H-pyrazol-4-YL]methyl}-N-(3-methylbutyl)-2-(thiophen-2-YL)acetamide
CID 46080380
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 46080637
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide
CID 46080666

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-(2-methoxyethyl)-2-thiophen-2-ylacetamide?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide (CID 46169982) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-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-(2-methoxyethyl)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide is COCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)Cc1cccs1.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide?
The InChIKey is JRKBMRUJERBXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O2S/c1-19-23(18-30(13-14-33-3)24(32)17-22-8-5-15-34-22)25(29-11-9-28(2)10-12-29)31(27-19)21-7-4-6-20(26)16-21/h4-8,15-16H,9-14,17-18H2,1-3H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide?
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide has a molecular weight of 485.63 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2-methoxyethyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 46169982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).