N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide

C25H22N4O4S — CID 11511222

IUPACN-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide
SMILESC#CCN(c1cccc(-c2ccnc3c(C(=O)c4ccc(OC)cc4)cnn23)c1)S(=O)(=O)CC
InChIInChI=1S/C25H22N4O4S/c1-4-15-28(34(31,32)5-2)20-8-6-7-19(16-20)23-13-14-26-25-22(17-27-29(23)25)24(30)18-9-11-21(33-3)12-10-18/h1,6-14,16-17H,5,15H2,2-3H3
InChIKeyQYKRHEDYEIDRRB-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.43
Rot. Bonds8

About N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide

N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide (PubChem CID 11511222) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide
PubChem CID11511222
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC NameN-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide
SMILESC#CCN(c1cccc(-c2ccnc3c(C(=O)c4ccc(OC)cc4)cnn23)c1)S(=O)(=O)CC
InChIInChI=1S/C25H22N4O4S/c1-4-15-28(34(31,32)5-2)20-8-6-7-19(16-20)23-13-14-26-25-22(17-27-29(23)25)24(30)18-9-11-21(33-3)12-10-18/h1,6-14,16-17H,5,15H2,2-3H3
InChIKeyQYKRHEDYEIDRRB-UHFFFAOYSA-N
XLogP3.43
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylethanesulfonamide
CID 11618929
N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 11611732
N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylmethanesulfonamide
CID 11618626
N-methyl-N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide
CID 11668965
N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide
CID 11697899
methyl N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-methylcarbamate
CID 11303712
N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide
CID 13476003
7-(3-methoxyphenyl)-N,N-dipropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46050176
N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide
CID 123816002
N-prop-2-ynyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]cyclopropanecarboxamide
CID 86603960
7-[3-[acetyl(ethyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 46196965
N-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide
CID 11463818

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide?
The IUPAC name of N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide (CID 11511222) is N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide.
What is the SMILES notation for N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide?
The canonical SMILES for N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide is C#CCN(c1cccc(-c2ccnc3c(C(=O)c4ccc(OC)cc4)cnn23)c1)S(=O)(=O)CC.
What is the InChIKey of N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide?
The InChIKey is QYKRHEDYEIDRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-4-15-28(34(31,32)5-2)20-8-6-7-19(16-20)23-13-14-26-25-22(17-27-29(23)25)24(30)18-9-11-21(33-3)12-10-18/h1,6-14,16-17H,5,15H2,2-3H3.
What are the key properties of N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide?
N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide has a molecular weight of 474.54 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide is sourced from PubChem (CID 11511222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).