N-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H19F3N6O3S — CID 66557145

IUPACN-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(-c3ccc(S(C)(=O)=O)cc3C(F)(F)F)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C25H19F3N6O3S/c1-15-4-6-16(7-5-15)34-22(31-24(35)19-14-30-33-11-3-10-29-23(19)33)13-21(32-34)18-9-8-17(38(2,36)37)12-20(18)25(26,27)28/h3-14H,1-2H3,(H,31,35)
InChIKeyCWNOUUWNNKQDGF-UHFFFAOYSA-N
MW540.53 g/mol
LogP4.57
Rot. Bonds5

About N-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66557145) has the molecular formula C25H19F3N6O3S and a molecular weight of 540.53 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66557145
Molecular FormulaC25H19F3N6O3S
Molecular Weight540.53 g/mol
Exact Mass540.12
IUPAC NameN-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(-c3ccc(S(C)(=O)=O)cc3C(F)(F)F)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C25H19F3N6O3S/c1-15-4-6-16(7-5-15)34-22(31-24(35)19-14-30-33-11-3-10-29-23(19)33)13-21(32-34)18-9-8-17(38(2,36)37)12-20(18)25(26,27)28/h3-14H,1-2H3,(H,31,35)
InChIKeyCWNOUUWNNKQDGF-UHFFFAOYSA-N
XLogP4.57
TPSA111.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 54.57
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-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66557145) is N-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(-c3ccc(S(C)(=O)=O)cc3C(F)(F)F)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CWNOUUWNNKQDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O3S/c1-15-4-6-16(7-5-15)34-22(31-24(35)19-14-30-33-11-3-10-29-23(19)33)13-21(32-34)18-9-8-17(38(2,36)37)12-20(18)25(26,27)28/h3-14H,1-2H3,(H,31,35).
What are the key properties of N-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(4-methylphenyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 540.53 g/mol, XLogP of 4.57, 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-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66557145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).