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

C21H18BrF2N7O3 — CID 135378813

IUPACN-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Br)ccc2OC(F)F)n1
InChIInChI=1S/C21H18BrF2N7O3/c1-29(2)17(32)11-30-10-15(27-20(33)14-9-26-31-7-3-6-25-19(14)31)18(28-30)13-8-12(22)4-5-16(13)34-21(23)24/h3-10,21H,11H2,1-2H3,(H,27,33)
InChIKeySZXDCHYVSAVGEG-UHFFFAOYSA-N
MW534.32 g/mol
LogP3.30
Rot. Bonds7

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

N-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135378813) has the molecular formula C21H18BrF2N7O3 and a molecular weight of 534.32 g/mol. Its IUPAC name is N-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135378813
Molecular FormulaC21H18BrF2N7O3
Molecular Weight534.32 g/mol
Exact Mass533.06
IUPAC NameN-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Br)ccc2OC(F)F)n1
InChIInChI=1S/C21H18BrF2N7O3/c1-29(2)17(32)11-30-10-15(27-20(33)14-9-26-31-7-3-6-25-19(14)31)18(28-30)13-8-12(22)4-5-16(13)34-21(23)24/h3-10,21H,11H2,1-2H3,(H,27,33)
InChIKeySZXDCHYVSAVGEG-UHFFFAOYSA-N
XLogP3.30
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135378813) is N-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-bromo-2-(difluoromethoxy)phenyl]-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(-c2cc(Br)ccc2OC(F)F)n1.
What is the InChIKey of N-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SZXDCHYVSAVGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N7O3/c1-29(2)17(32)11-30-10-15(27-20(33)14-9-26-31-7-3-6-25-19(14)31)18(28-30)13-8-12(22)4-5-16(13)34-21(23)24/h3-10,21H,11H2,1-2H3,(H,27,33).
What are the key properties of N-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 534.32 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135378813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).