N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide

C22H17N5O3S — CID 123841476

IUPACN-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide
SMILESC#CCCS(=O)(=O)Nc1cccc(-c2ccnc3c(C(=O)c4ccncc4)cnn23)c1
InChIInChI=1S/C22H17N5O3S/c1-2-3-13-31(29,30)26-18-6-4-5-17(14-18)20-9-12-24-22-19(15-25-27(20)22)21(28)16-7-10-23-11-8-16/h1,4-12,14-15,26H,3,13H2
InChIKeyQHGKHRWUYITRJQ-UHFFFAOYSA-N
MW431.48 g/mol
LogP2.79
Rot. Bonds7

About N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide

N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide (PubChem CID 123841476) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide
PubChem CID123841476
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC NameN-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide
SMILESC#CCCS(=O)(=O)Nc1cccc(-c2ccnc3c(C(=O)c4ccncc4)cnn23)c1
InChIInChI=1S/C22H17N5O3S/c1-2-3-13-31(29,30)26-18-6-4-5-17(14-18)20-9-12-24-22-19(15-25-27(20)22)21(28)16-7-10-23-11-8-16/h1,4-12,14-15,26H,3,13H2
InChIKeyQHGKHRWUYITRJQ-UHFFFAOYSA-N
XLogP2.79
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
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-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide
CID 123816002
N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]pent-4-yne-1-sulfonamide
CID 123544305
N-methyl-N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide
CID 11668965
N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide
CID 57281182
4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide
CID 11720823
N-[3-[3-(4-methoxybenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-prop-2-ynylethanesulfonamide
CID 11511222
3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
CID 11281152
[7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
CID 44590590
O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate
CID 86603955
N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylethanesulfonamide
CID 11618929
N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylmethanesulfonamide
CID 11618626
pyridin-3-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate
CID 11648186

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide?
The IUPAC name of N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide (CID 123841476) is N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide.
What is the SMILES notation for N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide?
The canonical SMILES for N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide is C#CCCS(=O)(=O)Nc1cccc(-c2ccnc3c(C(=O)c4ccncc4)cnn23)c1.
What is the InChIKey of N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide?
The InChIKey is QHGKHRWUYITRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S/c1-2-3-13-31(29,30)26-18-6-4-5-17(14-18)20-9-12-24-22-19(15-25-27(20)22)21(28)16-7-10-23-11-8-16/h1,4-12,14-15,26H,3,13H2.
What are the key properties of N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide?
N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide has a molecular weight of 431.48 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide is sourced from PubChem (CID 123841476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).