N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H20F2N6O2S — CID 129164798

IUPACN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(C)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C21H20F2N6O2S/c1-12(2)32-13-5-6-17(31-21(22)23)14(9-13)18-16(11-28(3)27-18)26-20(30)15-10-25-29-8-4-7-24-19(15)29/h4-12,21H,1-3H3,(H,26,30)
InChIKeyLEKPTGQNULFFQP-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.48
Rot. Bonds7

About N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129164798) has the molecular formula C21H20F2N6O2S and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129164798
Molecular FormulaC21H20F2N6O2S
Molecular Weight458.49 g/mol
Exact Mass458.13
IUPAC NameN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(C)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C21H20F2N6O2S/c1-12(2)32-13-5-6-17(31-21(22)23)14(9-13)18-16(11-28(3)27-18)26-20(30)15-10-25-29-8-4-7-24-19(15)29/h4-12,21H,1-3H3,(H,26,30)
InChIKeyLEKPTGQNULFFQP-UHFFFAOYSA-N
XLogP4.48
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129164798) is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Sc1ccc(OC(F)F)c(-c2nn(C)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LEKPTGQNULFFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O2S/c1-12(2)32-13-5-6-17(31-21(22)23)14(9-13)18-16(11-28(3)27-18)26-20(30)15-10-25-29-8-4-7-24-19(15)29/h4-12,21H,1-3H3,(H,26,30).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129164798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).