N-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H22F2N6O2S — CID 155429370

IUPACN-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCSc1ccc(OC(F)F)c(-c2nn(C)cc2NC(=O)C2=C3N=CC=CN3NC2)c1
InChIInChI=1S/C21H22F2N6O2S/c1-3-9-32-13-5-6-17(31-21(22)23)14(10-13)18-16(12-28(2)27-18)26-20(30)15-11-25-29-8-4-7-24-19(15)29/h4-8,10,12,21,25H,3,9,11H2,1-2H3,(H,26,30)
InChIKeyLIZMJRLWOKBAHY-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.76
Rot. Bonds8

About N-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155429370) has the molecular formula C21H22F2N6O2S and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155429370
Molecular FormulaC21H22F2N6O2S
Molecular Weight460.51 g/mol
Exact Mass460.15
IUPAC NameN-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCSc1ccc(OC(F)F)c(-c2nn(C)cc2NC(=O)C2=C3N=CC=CN3NC2)c1
InChIInChI=1S/C21H22F2N6O2S/c1-3-9-32-13-5-6-17(31-21(22)23)14(10-13)18-16(12-28(2)27-18)26-20(30)15-11-25-29-8-4-7-24-19(15)29/h4-8,10,12,21,25H,3,9,11H2,1-2H3,(H,26,30)
InChIKeyLIZMJRLWOKBAHY-UHFFFAOYSA-N
XLogP3.76
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155429370) is N-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCSc1ccc(OC(F)F)c(-c2nn(C)cc2NC(=O)C2=C3N=CC=CN3NC2)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LIZMJRLWOKBAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2S/c1-3-9-32-13-5-6-17(31-21(22)23)14(10-13)18-16(12-28(2)27-18)26-20(30)15-11-25-29-8-4-7-24-19(15)29/h4-8,10,12,21,25H,3,9,11H2,1-2H3,(H,26,30).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-propylsulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155429370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).