2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H26BrClF2N6O3Si — CID 156690655

IUPAC2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[Si](C)(C)CCOCn1cc(N2C(c3cc(Br)c(Cl)cc3OC(F)F)C(C(N)=O)=C3N=CC=CN32)cn1
InChIInChI=1S/C23H26BrClF2N6O3Si/c1-37(2,3)8-7-35-13-31-12-14(11-30-31)33-20(19(21(28)34)22-29-5-4-6-32(22)33)15-9-16(24)17(25)10-18(15)36-23(26)27/h4-6,9-12,20,23H,7-8,13H2,1-3H3,(H2,28,34)
InChIKeyAMGLAYVFSDBPAQ-UHFFFAOYSA-N
MW615.94 g/mol
LogP5.29
Rot. Bonds10

About 2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 156690655) has the molecular formula C23H26BrClF2N6O3Si and a molecular weight of 615.94 g/mol. Its IUPAC name is 2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID156690655
Molecular FormulaC23H26BrClF2N6O3Si
Molecular Weight615.94 g/mol
Exact Mass614.07
IUPAC Name2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[Si](C)(C)CCOCn1cc(N2C(c3cc(Br)c(Cl)cc3OC(F)F)C(C(N)=O)=C3N=CC=CN32)cn1
InChIInChI=1S/C23H26BrClF2N6O3Si/c1-37(2,3)8-7-35-13-31-12-14(11-30-31)33-20(19(21(28)34)22-29-5-4-6-32(22)33)15-9-16(24)17(25)10-18(15)36-23(26)27/h4-6,9-12,20,23H,7-8,13H2,1-3H3,(H2,28,34)
InChIKeyAMGLAYVFSDBPAQ-UHFFFAOYSA-N
XLogP5.29
TPSA98.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.94
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 156690655) is 2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[Si](C)(C)CCOCn1cc(N2C(c3cc(Br)c(Cl)cc3OC(F)F)C(C(N)=O)=C3N=CC=CN32)cn1.
What is the InChIKey of 2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AMGLAYVFSDBPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClF2N6O3Si/c1-37(2,3)8-7-35-13-31-12-14(11-30-31)33-20(19(21(28)34)22-29-5-4-6-32(22)33)15-9-16(24)17(25)10-18(15)36-23(26)27/h4-6,9-12,20,23H,7-8,13H2,1-3H3,(H2,28,34).
What are the key properties of 2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 615.94 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 156690655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).