1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine

C24H23N7S — CID 89315201

IUPAC1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine
SMILESCSNc1cc(Nc2ccn3ncc(-c4cnn(Cc5ccccc5)c4)c3n2)ccc1C
InChIInChI=1S/C24H23N7S/c1-17-8-9-20(12-22(17)29-32-2)27-23-10-11-31-24(28-23)21(14-26-31)19-13-25-30(16-19)15-18-6-4-3-5-7-18/h3-14,16,29H,15H2,1-2H3,(H,27,28)
InChIKeyXHIQEBSQFSJKRE-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.38
Rot. Bonds7

About 1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine

1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine (PubChem CID 89315201) has the molecular formula C24H23N7S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine
PubChem CID89315201
Molecular FormulaC24H23N7S
Molecular Weight441.56 g/mol
Exact Mass441.17
IUPAC Name1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine
SMILESCSNc1cc(Nc2ccn3ncc(-c4cnn(Cc5ccccc5)c4)c3n2)ccc1C
InChIInChI=1S/C24H23N7S/c1-17-8-9-20(12-22(17)29-32-2)27-23-10-11-31-24(28-23)21(14-26-31)19-13-25-30(16-19)15-18-6-4-3-5-7-18/h3-14,16,29H,15H2,1-2H3,(H,27,28)
InChIKeyXHIQEBSQFSJKRE-UHFFFAOYSA-N
XLogP5.38
TPSA72.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine?
The IUPAC name of 1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine (CID 89315201) is 1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine is CSNc1cc(Nc2ccn3ncc(-c4cnn(Cc5ccccc5)c4)c3n2)ccc1C.
What is the InChIKey of 1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine?
The InChIKey is XHIQEBSQFSJKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7S/c1-17-8-9-20(12-22(17)29-32-2)27-23-10-11-31-24(28-23)21(14-26-31)19-13-25-30(16-19)15-18-6-4-3-5-7-18/h3-14,16,29H,15H2,1-2H3,(H,27,28).
What are the key properties of 1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine?
1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine has a molecular weight of 441.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine is sourced from PubChem (CID 89315201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).