N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide

C22H17N5O3S — CID 11611732

IUPACN-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESC#CCN(c1cccc(-c2ccnc3c(C(=O)c4ccccn4)cnn23)c1)S(C)(=O)=O
InChIInChI=1S/C22H17N5O3S/c1-3-13-26(31(2,29)30)17-8-6-7-16(14-17)20-10-12-24-22-18(15-25-27(20)22)21(28)19-9-4-5-11-23-19/h1,4-12,14-15H,13H2,2H3
InChIKeyXUOOGFGRCRTJQL-UHFFFAOYSA-N
MW431.48 g/mol
LogP2.42
Rot. Bonds6

About N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide

N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 11611732) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide
PubChem CID11611732
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC NameN-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESC#CCN(c1cccc(-c2ccnc3c(C(=O)c4ccccn4)cnn23)c1)S(C)(=O)=O
InChIInChI=1S/C22H17N5O3S/c1-3-13-26(31(2,29)30)17-8-6-7-16(14-17)20-10-12-24-22-18(15-25-27(20)22)21(28)19-9-4-5-11-23-19/h1,4-12,14-15H,13H2,2H3
InChIKeyXUOOGFGRCRTJQL-UHFFFAOYSA-N
XLogP2.42
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 11611732) is N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide is C#CCN(c1cccc(-c2ccnc3c(C(=O)c4ccccn4)cnn23)c1)S(C)(=O)=O.
What is the InChIKey of N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide?
The InChIKey is XUOOGFGRCRTJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S/c1-3-13-26(31(2,29)30)17-8-6-7-16(14-17)20-10-12-24-22-18(15-25-27(20)22)21(28)19-9-4-5-11-23-19/h1,4-12,14-15H,13H2,2H3.
What are the key properties of N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide?
N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 431.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-N-[3-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 11611732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).