2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride

C22H17Cl2N3O — CID 87217227

IUPAC2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride
SMILESCC(Cc1ccccc1)(C(=O)Cl)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C22H17Cl2N3O/c1-22(21(24)28,13-15-5-3-2-4-6-15)19-11-12-25-20-18(14-26-27(19)20)16-7-9-17(23)10-8-16/h2-12,14H,13H2,1H3
InChIKeyNYQZOZBPTMOBKR-UHFFFAOYSA-N
MW410.30 g/mol
LogP5.32
Rot. Bonds5

About 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride

2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride (PubChem CID 87217227) has the molecular formula C22H17Cl2N3O and a molecular weight of 410.30 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride
PubChem CID87217227
Molecular FormulaC22H17Cl2N3O
Molecular Weight410.30 g/mol
Exact Mass409.07
IUPAC Name2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride
SMILESCC(Cc1ccccc1)(C(=O)Cl)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C22H17Cl2N3O/c1-22(21(24)28,13-15-5-3-2-4-6-15)19-11-12-25-20-18(14-26-27(19)20)16-7-9-17(23)10-8-16/h2-12,14H,13H2,1H3
InChIKeyNYQZOZBPTMOBKR-UHFFFAOYSA-N
XLogP5.32
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl]-methylamino]acetate
CID 66964219
ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate
CID 66964599
4-[2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropyl]morpholine
CID 66964832
2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid
CID 66963894
2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide
CID 123737797
ethyl 2-[3-(4-chlorophenyl)-6-fluoropyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66964446
N-(2-methoxyethyl)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 66964301
N-(furan-2-ylmethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 66964170
(2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid
CID 66963484
CID 123785841
CID 123785841
ethyl 2-[8-(4-chlorophenyl)imidazo[1,5-a]pyrimidin-4-yl]-2-methyl-3-phenylpropanoate
CID 66964802
ethyl 2-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964037

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride?
The IUPAC name of 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride (CID 87217227) is 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride.
What is the SMILES notation for 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride?
The canonical SMILES for 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride is CC(Cc1ccccc1)(C(=O)Cl)c1ccnc2c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride?
The InChIKey is NYQZOZBPTMOBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O/c1-22(21(24)28,13-15-5-3-2-4-6-15)19-11-12-25-20-18(14-26-27(19)20)16-7-9-17(23)10-8-16/h2-12,14H,13H2,1H3.
What are the key properties of 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride?
2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride has a molecular weight of 410.30 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoyl chloride is sourced from PubChem (CID 87217227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).