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

C26H23N7O3S — CID 66554582

IUPACN-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(-c3ccc(S(=O)(=O)N4CCC4)cc3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C26H23N7O3S/c1-18-4-8-20(9-5-18)33-24(29-26(34)22-17-28-32-15-2-12-27-25(22)32)16-23(30-33)19-6-10-21(11-7-19)37(35,36)31-13-3-14-31/h2,4-12,15-17H,3,13-14H2,1H3,(H,29,34)
InChIKeySBBUOKKULSRQSD-UHFFFAOYSA-N
MW513.58 g/mol
LogP3.54
Rot. Bonds6

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

N-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66554582) has the molecular formula C26H23N7O3S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66554582
Molecular FormulaC26H23N7O3S
Molecular Weight513.58 g/mol
Exact Mass513.16
IUPAC NameN-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(-c3ccc(S(=O)(=O)N4CCC4)cc3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C26H23N7O3S/c1-18-4-8-20(9-5-18)33-24(29-26(34)22-17-28-32-15-2-12-27-25(22)32)16-23(30-33)19-6-10-21(11-7-19)37(35,36)31-13-3-14-31/h2,4-12,15-17H,3,13-14H2,1H3,(H,29,34)
InChIKeySBBUOKKULSRQSD-UHFFFAOYSA-N
XLogP3.54
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66554582) is N-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(-c3ccc(S(=O)(=O)N4CCC4)cc3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SBBUOKKULSRQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O3S/c1-18-4-8-20(9-5-18)33-24(29-26(34)22-17-28-32-15-2-12-27-25(22)32)16-23(30-33)19-6-10-21(11-7-19)37(35,36)31-13-3-14-31/h2,4-12,15-17H,3,13-14H2,1H3,(H,29,34).
What are the key properties of N-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 513.58 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66554582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).