5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H22ClF3N6O3S — CID 69292769

IUPAC5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3cnn4c(C(F)(F)F)cc(-c5ccc(Cl)cc5)nc34)c2)CC1
InChIInChI=1S/C25H22ClF3N6O3S/c1-33-9-11-34(12-10-33)39(37,38)19-4-2-3-18(13-19)31-24(36)20-15-30-35-22(25(27,28)29)14-21(32-23(20)35)16-5-7-17(26)8-6-16/h2-8,13-15H,9-12H2,1H3,(H,31,36)
InChIKeyYYJPSTQUCFBOGD-UHFFFAOYSA-N
MW579.00 g/mol
LogP4.26
Rot. Bonds5

About 5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 69292769) has the molecular formula C25H22ClF3N6O3S and a molecular weight of 579.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID69292769
Molecular FormulaC25H22ClF3N6O3S
Molecular Weight579.00 g/mol
Exact Mass578.11
IUPAC Name5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3cnn4c(C(F)(F)F)cc(-c5ccc(Cl)cc5)nc34)c2)CC1
InChIInChI=1S/C25H22ClF3N6O3S/c1-33-9-11-34(12-10-33)39(37,38)19-4-2-3-18(13-19)31-24(36)20-15-30-35-22(25(27,28)29)14-21(32-23(20)35)16-5-7-17(26)8-6-16/h2-8,13-15H,9-12H2,1H3,(H,31,36)
InChIKeyYYJPSTQUCFBOGD-UHFFFAOYSA-N
XLogP4.26
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.00
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[1-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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CID 90275599

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 69292769) is 5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(S(=O)(=O)c2cccc(NC(=O)c3cnn4c(C(F)(F)F)cc(-c5ccc(Cl)cc5)nc34)c2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YYJPSTQUCFBOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O3S/c1-33-9-11-34(12-10-33)39(37,38)19-4-2-3-18(13-19)31-24(36)20-15-30-35-22(25(27,28)29)14-21(32-23(20)35)16-5-7-17(26)8-6-16/h2-8,13-15H,9-12H2,1H3,(H,31,36).
What are the key properties of 5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 579.00 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 69292769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).