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

C19H16F4N6O3S — CID 155429334

IUPACN-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)C2=C3N=CC=CN3NC2)c(-c2cc(S(=O)C(F)F)ccc2OC(F)F)n1
InChIInChI=1S/C19H16F4N6O3S/c1-28-9-13(26-17(30)12-8-25-29-6-2-5-24-16(12)29)15(27-28)11-7-10(33(31)19(22)23)3-4-14(11)32-18(20)21/h2-7,9,18-19,25H,8H2,1H3,(H,26,30)
InChIKeyHABJCJFHXGKSBY-UHFFFAOYSA-N
MW484.44 g/mol
LogP2.59
Rot. Bonds7

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

N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155429334) has the molecular formula C19H16F4N6O3S and a molecular weight of 484.44 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155429334
Molecular FormulaC19H16F4N6O3S
Molecular Weight484.44 g/mol
Exact Mass484.09
IUPAC NameN-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)C2=C3N=CC=CN3NC2)c(-c2cc(S(=O)C(F)F)ccc2OC(F)F)n1
InChIInChI=1S/C19H16F4N6O3S/c1-28-9-13(26-17(30)12-8-25-29-6-2-5-24-16(12)29)15(27-28)11-7-10(33(31)19(22)23)3-4-14(11)32-18(20)21/h2-7,9,18-19,25H,8H2,1H3,(H,26,30)
InChIKeyHABJCJFHXGKSBY-UHFFFAOYSA-N
XLogP2.59
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 52.59
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-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155429334) is N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)C2=C3N=CC=CN3NC2)c(-c2cc(S(=O)C(F)F)ccc2OC(F)F)n1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HABJCJFHXGKSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6O3S/c1-28-9-13(26-17(30)12-8-25-29-6-2-5-24-16(12)29)15(27-28)11-7-10(33(31)19(22)23)3-4-14(11)32-18(20)21/h2-7,9,18-19,25H,8H2,1H3,(H,26,30).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 484.44 g/mol, XLogP of 2.59, 7 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-(difluoromethylsulfinyl)phenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155429334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).