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

C23H19N5O3S — CID 123816002

IUPACN-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide
SMILESC#CCCCS(=O)(=O)Nc1cccc(-c2ccnc3c(C(=O)c4ccncc4)cnn23)c1
InChIInChI=1S/C23H19N5O3S/c1-2-3-4-14-32(30,31)27-19-7-5-6-18(15-19)21-10-13-25-23-20(16-26-28(21)23)22(29)17-8-11-24-12-9-17/h1,5-13,15-16,27H,3-4,14H2
InChIKeyIVNCZDXEMYAOOL-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.18
Rot. Bonds8

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

N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide (PubChem CID 123816002) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide
PubChem CID123816002
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC NameN-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide
SMILESC#CCCCS(=O)(=O)Nc1cccc(-c2ccnc3c(C(=O)c4ccncc4)cnn23)c1
InChIInChI=1S/C23H19N5O3S/c1-2-3-4-14-32(30,31)27-19-7-5-6-18(15-19)21-10-13-25-23-20(16-26-28(21)23)22(29)17-8-11-24-12-9-17/h1,5-13,15-16,27H,3-4,14H2
InChIKeyIVNCZDXEMYAOOL-UHFFFAOYSA-N
XLogP3.18
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]but-3-yne-1-sulfonamide
CID 123841476
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
4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate
CID 11719453
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide?
The IUPAC name of N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide (CID 123816002) is N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide.
What is the SMILES notation for N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide?
The canonical SMILES for N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide is C#CCCCS(=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]pent-4-yne-1-sulfonamide?
The InChIKey is IVNCZDXEMYAOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-2-3-4-14-32(30,31)27-19-7-5-6-18(15-19)21-10-13-25-23-20(16-26-28(21)23)22(29)17-8-11-24-12-9-17/h1,5-13,15-16,27H,3-4,14H2.
What are the key properties of N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide?
N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide has a molecular weight of 445.50 g/mol, XLogP of 3.18, 8 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]pent-4-yne-1-sulfonamide is sourced from PubChem (CID 123816002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).