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

C29H38FN5OS — CID 42877699

IUPACN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylsulfanylacetamide
SMILESCc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)CSc1ccccc1
InChIInChI=1S/C29H38FN5OS/c1-22(2)13-14-34(28(36)21-37-26-11-6-5-7-12-26)20-27-23(3)31-35(25-10-8-9-24(30)19-25)29(27)33-17-15-32(4)16-18-33/h5-12,19,22H,13-18,20-21H2,1-4H3
InChIKeyHBQSSLKCUAUSDG-UHFFFAOYSA-N
MW523.72 g/mol
LogP5.24
Rot. Bonds10

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

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylsulfanylacetamide (PubChem CID 42877699) has the molecular formula C29H38FN5OS and a molecular weight of 523.72 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-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylsulfanylacetamide
PubChem CID42877699
Molecular FormulaC29H38FN5OS
Molecular Weight523.72 g/mol
Exact Mass523.28
IUPAC NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylsulfanylacetamide
SMILESCc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)CSc1ccccc1
InChIInChI=1S/C29H38FN5OS/c1-22(2)13-14-34(28(36)21-37-26-11-6-5-7-12-26)20-27-23(3)31-35(25-10-8-9-24(30)19-25)29(27)33-17-15-32(4)16-18-33/h5-12,19,22H,13-18,20-21H2,1-4H3
InChIKeyHBQSSLKCUAUSDG-UHFFFAOYSA-N
XLogP5.24
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-phenylsulfanylacetamide?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylsulfanylacetamide (CID 42877699) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylsulfanylacetamide.
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-phenylsulfanylacetamide?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylsulfanylacetamide is Cc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)CSc1ccccc1.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylsulfanylacetamide?
The InChIKey is HBQSSLKCUAUSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5OS/c1-22(2)13-14-34(28(36)21-37-26-11-6-5-7-12-26)20-27-23(3)31-35(25-10-8-9-24(30)19-25)29(27)33-17-15-32(4)16-18-33/h5-12,19,22H,13-18,20-21H2,1-4H3.
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-phenylsulfanylacetamide?
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylsulfanylacetamide has a molecular weight of 523.72 g/mol, XLogP of 5.24, 10 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-phenylsulfanylacetamide is sourced from PubChem (CID 42877699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).