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

C25H22N6O3S — CID 90271930

IUPACN-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C25H22N6O3S/c1-3-35(33,34)20-11-7-18(8-12-20)22-15-23(31(29-22)19-9-5-17(2)6-10-19)28-25(32)21-16-27-30-14-4-13-26-24(21)30/h4-16H,3H2,1-2H3,(H,28,32)
InChIKeyDRGAQTSVNLTVNI-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.94
Rot. Bonds6

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

N-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90271930) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is N-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90271930
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC NameN-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C25H22N6O3S/c1-3-35(33,34)20-11-7-18(8-12-20)22-15-23(31(29-22)19-9-5-17(2)6-10-19)28-25(32)21-16-27-30-14-4-13-26-24(21)30/h4-16H,3H2,1-2H3,(H,28,32)
InChIKeyDRGAQTSVNLTVNI-UHFFFAOYSA-N
XLogP3.94
TPSA111.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90271930) is N-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCS(=O)(=O)c1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of N-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DRGAQTSVNLTVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-3-35(33,34)20-11-7-18(8-12-20)22-15-23(31(29-22)19-9-5-17(2)6-10-19)28-25(32)21-16-27-30-14-4-13-26-24(21)30/h4-16H,3H2,1-2H3,(H,28,32).
What are the key properties of N-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylsulfonylphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90271930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).