1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one

C19H22N4OS — CID 139671402

IUPAC1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one
SMILESCCCCc1cc(Sc2ccc(NCC(C)=O)cc2)n2nccc2n1
InChIInChI=1S/C19H22N4OS/c1-3-4-5-16-12-19(23-18(22-16)10-11-21-23)25-17-8-6-15(7-9-17)20-13-14(2)24/h6-12,20H,3-5,13H2,1-2H3
InChIKeyHNNIMEVAHUOJIM-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.22
Rot. Bonds8

About 1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one

1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one (PubChem CID 139671402) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one.

Molecular Properties

Compound Name1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one
PubChem CID139671402
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one
SMILESCCCCc1cc(Sc2ccc(NCC(C)=O)cc2)n2nccc2n1
InChIInChI=1S/C19H22N4OS/c1-3-4-5-16-12-19(23-18(22-16)10-11-21-23)25-17-8-6-15(7-9-17)20-13-14(2)24/h6-12,20H,3-5,13H2,1-2H3
InChIKeyHNNIMEVAHUOJIM-UHFFFAOYSA-N
XLogP4.22
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one?
The IUPAC name of 1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one (CID 139671402) is 1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one.
What is the SMILES notation for 1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one?
The canonical SMILES for 1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one is CCCCc1cc(Sc2ccc(NCC(C)=O)cc2)n2nccc2n1.
What is the InChIKey of 1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one?
The InChIKey is HNNIMEVAHUOJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-3-4-5-16-12-19(23-18(22-16)10-11-21-23)25-17-8-6-15(7-9-17)20-13-14(2)24/h6-12,20H,3-5,13H2,1-2H3.
What are the key properties of 1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one?
1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one has a molecular weight of 354.48 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one is sourced from PubChem (CID 139671402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).