N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H21N7O3S — CID 66555269

IUPACN-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CN(S(C)(=O)=O)C3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C21H21N7O3S/c1-14-4-6-16(7-5-14)28-19(10-18(25-28)15-12-26(13-15)32(2,30)31)24-21(29)17-11-23-27-9-3-8-22-20(17)27/h3-11,15H,12-13H2,1-2H3,(H,24,29)
InChIKeyYWZXMUCDRNRRJR-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.83
Rot. Bonds5

About N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66555269) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66555269
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC NameN-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CN(S(C)(=O)=O)C3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C21H21N7O3S/c1-14-4-6-16(7-5-14)28-19(10-18(25-28)15-12-26(13-15)32(2,30)31)24-21(29)17-11-23-27-9-3-8-22-20(17)27/h3-11,15H,12-13H2,1-2H3,(H,24,29)
InChIKeyYWZXMUCDRNRRJR-UHFFFAOYSA-N
XLogP1.83
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66555269) is N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CN(S(C)(=O)=O)C3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YWZXMUCDRNRRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-14-4-6-16(7-5-14)28-19(10-18(25-28)15-12-26(13-15)32(2,30)31)24-21(29)17-11-23-27-9-3-8-22-20(17)27/h3-11,15H,12-13H2,1-2H3,(H,24,29).
What are the key properties of N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66555269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).