N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide

C20H17N5O3S — CID 10476484

IUPACN-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccccc2)nc2c(C3CC3)cnn12)c1cc[n+]([O-])cc1
InChIInChI=1S/C20H17N5O3S/c26-24-10-8-16(9-11-24)29(27,28)23-19-12-18(15-4-2-1-3-5-15)22-20-17(14-6-7-14)13-21-25(19)20/h1-5,8-14,23H,6-7H2
InChIKeyRJHVCEMHIWOYAE-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.71
Rot. Bonds5

About N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide

N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide (PubChem CID 10476484) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide
PubChem CID10476484
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC NameN-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccccc2)nc2c(C3CC3)cnn12)c1cc[n+]([O-])cc1
InChIInChI=1S/C20H17N5O3S/c26-24-10-8-16(9-11-24)29(27,28)23-19-12-18(15-4-2-1-3-5-15)22-20-17(14-6-7-14)13-21-25(19)20/h1-5,8-14,23H,6-7H2
InChIKeyRJHVCEMHIWOYAE-UHFFFAOYSA-N
XLogP2.71
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide?
The IUPAC name of N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide (CID 10476484) is N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide.
What is the SMILES notation for N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide?
The canonical SMILES for N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide is O=S(=O)(Nc1cc(-c2ccccc2)nc2c(C3CC3)cnn12)c1cc[n+]([O-])cc1.
What is the InChIKey of N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide?
The InChIKey is RJHVCEMHIWOYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c26-24-10-8-16(9-11-24)29(27,28)23-19-12-18(15-4-2-1-3-5-15)22-20-17(14-6-7-14)13-21-25(19)20/h1-5,8-14,23H,6-7H2.
What are the key properties of N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide?
N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide has a molecular weight of 407.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide is sourced from PubChem (CID 10476484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).