N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide

C29H40FN5OS — CID 46080637

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
SMILESCCc1nn(-c2ccc(F)cc2)c(N2CCN(C(C)C)CC2)c1CN(CC(C)C)C(=O)Cc1cccs1
InChIInChI=1S/C29H40FN5OS/c1-6-27-26(20-34(19-21(2)3)28(36)18-25-8-7-17-37-25)29(33-15-13-32(14-16-33)22(4)5)35(31-27)24-11-9-23(30)10-12-24/h7-12,17,21-22H,6,13-16,18-20H2,1-5H3
InChIKeyZLKYANFVNXLUHE-UHFFFAOYSA-N
MW525.74 g/mol
LogP5.39
Rot. Bonds10

About N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide (PubChem CID 46080637) has the molecular formula C29H40FN5OS and a molecular weight of 525.74 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
PubChem CID46080637
Molecular FormulaC29H40FN5OS
Molecular Weight525.74 g/mol
Exact Mass525.29
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
SMILESCCc1nn(-c2ccc(F)cc2)c(N2CCN(C(C)C)CC2)c1CN(CC(C)C)C(=O)Cc1cccs1
InChIInChI=1S/C29H40FN5OS/c1-6-27-26(20-34(19-21(2)3)28(36)18-25-8-7-17-37-25)29(33-15-13-32(14-16-33)22(4)5)35(31-27)24-11-9-23(30)10-12-24/h7-12,17,21-22H,6,13-16,18-20H2,1-5H3
InChIKeyZLKYANFVNXLUHE-UHFFFAOYSA-N
XLogP5.39
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 55.39
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
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
N-[(S)-1-[6-(o-fluorophenyl)-3-pyridazinyl]-3-pyrrolidinyl]-2-thenamide
CID 97104518
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
N-(1-(6-(2-fluorophenyl)pyridazin-3-yl)pyrrolidin-3-yl)thiophene-2-carboxamide
CID 71794374
US12409171, Name RG-0014044
CID 155424575
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
N-[1-(3-Phenyl-1H-pyrazol-5-YL)piperidin-3-YL]-2-(thiophen-2-YL)acetamide
CID 91887752

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide?
The IUPAC name of 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) is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide is CCc1nn(-c2ccc(F)cc2)c(N2CCN(C(C)C)CC2)c1CN(CC(C)C)C(=O)Cc1cccs1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide?
The InChIKey is ZLKYANFVNXLUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5OS/c1-6-27-26(20-34(19-21(2)3)28(36)18-25-8-7-17-37-25)29(33-15-13-32(14-16-33)22(4)5)35(31-27)24-11-9-23(30)10-12-24/h7-12,17,21-22H,6,13-16,18-20H2,1-5H3.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide has a molecular weight of 525.74 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 46080637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).