N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H18F2N8O3S — CID 146236188

IUPACN-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sncc3cc2OC(F)F)n1
InChIInChI=1S/C22H18F2N8O3S/c1-30(2)18(33)11-31-10-15(28-21(34)14-9-26-32-5-3-4-25-20(14)32)19(29-31)13-7-17-12(8-27-36-17)6-16(13)35-22(23)24/h3-10,22H,11H2,1-2H3,(H,28,34)
InChIKeyMRVFUZZHHVLLLF-UHFFFAOYSA-N
MW512.50 g/mol
LogP3.14
Rot. Bonds7

About N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146236188) has the molecular formula C22H18F2N8O3S and a molecular weight of 512.50 g/mol. Its IUPAC name is N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146236188
Molecular FormulaC22H18F2N8O3S
Molecular Weight512.50 g/mol
Exact Mass512.12
IUPAC NameN-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sncc3cc2OC(F)F)n1
InChIInChI=1S/C22H18F2N8O3S/c1-30(2)18(33)11-31-10-15(28-21(34)14-9-26-32-5-3-4-25-20(14)32)19(29-31)13-7-17-12(8-27-36-17)6-16(13)35-22(23)24/h3-10,22H,11H2,1-2H3,(H,28,34)
InChIKeyMRVFUZZHHVLLLF-UHFFFAOYSA-N
XLogP3.14
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146236188) is N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sncc3cc2OC(F)F)n1.
What is the InChIKey of N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MRVFUZZHHVLLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N8O3S/c1-30(2)18(33)11-31-10-15(28-21(34)14-9-26-32-5-3-4-25-20(14)32)19(29-31)13-7-17-12(8-27-36-17)6-16(13)35-22(23)24/h3-10,22H,11H2,1-2H3,(H,28,34).
What are the key properties of N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 512.50 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(difluoromethoxy)-1,2-benzothiazol-6-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146236188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).