3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine

C18H19ClN4O2S — CID 66598100

IUPAC3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESO=S1(=O)CCC(CNc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C18H19ClN4O2S/c19-15-3-1-2-14(10-15)16-12-21-23-7-4-17(22-18(16)23)20-11-13-5-8-26(24,25)9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,22)
InChIKeyPBFNIXSYURIUFG-UHFFFAOYSA-N
MW390.90 g/mol
LogP3.29
Rot. Bonds4

About 3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine

3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 66598100) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID66598100
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESO=S1(=O)CCC(CNc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C18H19ClN4O2S/c19-15-3-1-2-14(10-15)16-12-21-23-7-4-17(22-18(16)23)20-11-13-5-8-26(24,25)9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,22)
InChIKeyPBFNIXSYURIUFG-UHFFFAOYSA-N
XLogP3.29
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of 3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine (CID 66598100) is 3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for 3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine is O=S1(=O)CCC(CNc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is PBFNIXSYURIUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c19-15-3-1-2-14(10-15)16-12-21-23-7-4-17(22-18(16)23)20-11-13-5-8-26(24,25)9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,22).
What are the key properties of 3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine?
3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 390.90 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 66598100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).