N-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide

C19H21FN4OS — CID 50804374

IUPACN-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1cc(C)nc2c(-c3ccc(F)cc3)cnn12
InChIInChI=1S/C19H21FN4OS/c1-3-4-9-21-17(25)12-26-18-10-13(2)23-19-16(11-22-24(18)19)14-5-7-15(20)8-6-14/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,25)
InChIKeyWSYUURLJPAYBTP-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.85
Rot. Bonds7

About N-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide

N-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 50804374) has the molecular formula C19H21FN4OS and a molecular weight of 372.47 g/mol. Its IUPAC name is N-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
PubChem CID50804374
Molecular FormulaC19H21FN4OS
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC NameN-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1cc(C)nc2c(-c3ccc(F)cc3)cnn12
InChIInChI=1S/C19H21FN4OS/c1-3-4-9-21-17(25)12-26-18-10-13(2)23-19-16(11-22-24(18)19)14-5-7-15(20)8-6-14/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,25)
InChIKeyWSYUURLJPAYBTP-UHFFFAOYSA-N
XLogP3.85
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804537
N-[(2R)-butan-2-yl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 92893191
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide
CID 50804531
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 50804236
N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 46358756
N-cyclopentyl-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804416
N-butyl-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide
CID 3226763
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 46358739
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 50804369
7-(4-fluorophenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 42640807
3-(4-fluorophenyl)-5-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 46299149
5-methyl-N-pentyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3746157

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide (CID 50804374) is N-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide is CCCCNC(=O)CSc1cc(C)nc2c(-c3ccc(F)cc3)cnn12.
What is the InChIKey of N-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is WSYUURLJPAYBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4OS/c1-3-4-9-21-17(25)12-26-18-10-13(2)23-19-16(11-22-24(18)19)14-5-7-15(20)8-6-14/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,25).
What are the key properties of N-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
N-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 372.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 50804374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).