N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide

C17H16FN5OS — CID 46993916

IUPACN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide
SMILESCN(Cc1cn[nH]c1-c1ccc(F)cc1)C(=O)CSc1ncccn1
InChIInChI=1S/C17H16FN5OS/c1-23(15(24)11-25-17-19-7-2-8-20-17)10-13-9-21-22-16(13)12-3-5-14(18)6-4-12/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyHDNUFBXXIRPJBT-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.76
Rot. Bonds6

About N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 46993916) has the molecular formula C17H16FN5OS and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID46993916
Molecular FormulaC17H16FN5OS
Molecular Weight357.41 g/mol
Exact Mass357.11
IUPAC NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide
SMILESCN(Cc1cn[nH]c1-c1ccc(F)cc1)C(=O)CSc1ncccn1
InChIInChI=1S/C17H16FN5OS/c1-23(15(24)11-25-17-19-7-2-8-20-17)10-13-9-21-22-16(13)12-3-5-14(18)6-4-12/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyHDNUFBXXIRPJBT-UHFFFAOYSA-N
XLogP2.76
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid
CID 50963732
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,4-dimethylpyridine-3-carboxamide
CID 46982592
(2S,4R)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 50973076
3-[3-[ethyl(methyl)amino]butyl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylurea
CID 122569685
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,4,6-trimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 56711974
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide
CID 74242122
3-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]phenol
CID 46998465
2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 46995292
N-butyl-N-methyl-2-pyrimidin-2-ylsulfanylacetamide
CID 39073762
N-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylpyridine-2-carboxamide
CID 57044014
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(6-methoxy-3-pyridinyl)-N-methylmethanamine
CID 46993702
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methyl-3-[2-[(3S)-oxan-3-yl]ethyl]urea
CID 125440780

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide (CID 46993916) is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide is CN(Cc1cn[nH]c1-c1ccc(F)cc1)C(=O)CSc1ncccn1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is HDNUFBXXIRPJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5OS/c1-23(15(24)11-25-17-19-7-2-8-20-17)10-13-9-21-22-16(13)12-3-5-14(18)6-4-12/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide?
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 357.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 46993916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).