2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide

C15H21N3O4S — CID 72709740

IUPAC2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCCC(O)(O)c1c(C)nn(CC(=O)NCc2ccco2)c1SC
InChIInChI=1S/C15H21N3O4S/c1-4-15(20,21)13-10(2)17-18(14(13)23-3)9-12(19)16-8-11-6-5-7-22-11/h5-7,20-21H,4,8-9H2,1-3H3,(H,16,19)
InChIKeyXVBIVSKTCCIKAG-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.37
Rot. Bonds7

About 2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide

2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 72709740) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID72709740
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCCC(O)(O)c1c(C)nn(CC(=O)NCc2ccco2)c1SC
InChIInChI=1S/C15H21N3O4S/c1-4-15(20,21)13-10(2)17-18(14(13)23-3)9-12(19)16-8-11-6-5-7-22-11/h5-7,20-21H,4,8-9H2,1-3H3,(H,16,19)
InChIKeyXVBIVSKTCCIKAG-UHFFFAOYSA-N
XLogP1.37
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 19520030
2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)-N-(furan-2-ylmethyl)acetamide
CID 46395088
(2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 114189260
N-(furan-2-ylmethyl)-2-pyrrol-1-ylacetamide
CID 110688542
N-(furan-2-ylmethyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 112779007
N-(furan-2-ylmethyl)-2-(4-methyl-6-oxopyrimidin-1-yl)acetamide
CID 45496929
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-yl)ethyl]acetamide
CID 61140986
3-[2-(furan-2-ylmethylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202614
N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 46350170
2-(2-amino-5-methylphenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 79142309
N-(furan-2-ylmethyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 4218299
2-(3-acetamido-4,6-dihydrothieno[3,4-c]pyrazol-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 30862561

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 72709740) is 2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide is CCC(O)(O)c1c(C)nn(CC(=O)NCc2ccco2)c1SC.
What is the InChIKey of 2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is XVBIVSKTCCIKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-4-15(20,21)13-10(2)17-18(14(13)23-3)9-12(19)16-8-11-6-5-7-22-11/h5-7,20-21H,4,8-9H2,1-3H3,(H,16,19).
What are the key properties of 2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide?
2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 339.42 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dihydroxypropyl)-3-methyl-5-methylsulfanylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 72709740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).