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

C20H18N5O3S+ — CID 152902915

IUPACN-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-hydroxypyridin-1-ium-4-sulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccccc2)nc2c(C3CC3)cnn12)c1cc[n+](O)cc1
InChIInChI=1S/C20H18N5O3S/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/h1-5,8-14,23,26H,6-7H2/q+1
InChIKeyUFRLBUUSIHYZIA-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.60
Rot. Bonds5

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

N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-hydroxypyridin-1-ium-4-sulfonamide (PubChem CID 152902915) has the molecular formula C20H18N5O3S+ and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-hydroxypyridin-1-ium-4-sulfonamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-hydroxypyridin-1-ium-4-sulfonamide
PubChem CID152902915
Molecular FormulaC20H18N5O3S+
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC NameN-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-hydroxypyridin-1-ium-4-sulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccccc2)nc2c(C3CC3)cnn12)c1cc[n+](O)cc1
InChIInChI=1S/C20H18N5O3S/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/h1-5,8-14,23,26H,6-7H2/q+1
InChIKeyUFRLBUUSIHYZIA-UHFFFAOYSA-N
XLogP2.60
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Czc-24832
CID 42623951
4-[5-(trans-4-Aminocyclohexylamino)-3-isopropylpyrazolo[1,5-A]pyrimidin-7-ylamino]-N,N-dimethylbenzenesulfonamide
CID 5287990
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
3-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 10180652
4-({5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645566
4-[(5-{[4-(ethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645568
3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949546
4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) amino)pyrimidin-2-yl)amino) benzenesulfonamide (P2b)
CID 74982356
4-({5-[(3-aminocyclohexyl)amino]-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645571
Ro4988546
CID 73755205
Imidazo[1,2-b]pyridazine deriv. 2a
CID 6539037

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-hydroxypyridin-1-ium-4-sulfonamide?
The IUPAC name of N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-hydroxypyridin-1-ium-4-sulfonamide (CID 152902915) is N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-hydroxypyridin-1-ium-4-sulfonamide.
What is the SMILES notation for N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-hydroxypyridin-1-ium-4-sulfonamide?
The canonical SMILES for N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-hydroxypyridin-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-hydroxypyridin-1-ium-4-sulfonamide?
The InChIKey is UFRLBUUSIHYZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N5O3S/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/h1-5,8-14,23,26H,6-7H2/q+1.
What are the key properties of N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-hydroxypyridin-1-ium-4-sulfonamide?
N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-hydroxypyridin-1-ium-4-sulfonamide has a molecular weight of 408.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 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-hydroxypyridin-1-ium-4-sulfonamide is sourced from PubChem (CID 152902915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).