methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate

C21H15Cl2N3O2 — CID 19916128

IUPACmethyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2c(-c3ccccc3)c(C)nn12
InChIInChI=1S/C21H15Cl2N3O2/c1-12-19(13-6-4-3-5-7-13)20-24-17(15-9-8-14(22)10-16(15)23)11-18(21(27)28-2)26(20)25-12/h3-11H,1-2H3
InChIKeyNXIHWUGFTWYPCS-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.47
Rot. Bonds3

About methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate

methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 19916128) has the molecular formula C21H15Cl2N3O2 and a molecular weight of 412.28 g/mol. Its IUPAC name is methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID19916128
Molecular FormulaC21H15Cl2N3O2
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Namemethyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2c(-c3ccccc3)c(C)nn12
InChIInChI=1S/C21H15Cl2N3O2/c1-12-19(13-6-4-3-5-7-13)20-24-17(15-9-8-14(22)10-16(15)23)11-18(21(27)28-2)26(20)25-12/h3-11H,1-2H3
InChIKeyNXIHWUGFTWYPCS-UHFFFAOYSA-N
XLogP5.47
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(1,3-dimethylpyrazol-4-yl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916106
methyl 3-chloro-5-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 44822298
5-(1-ethylpyrazol-3-yl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 19916230
3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 3802120
ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877153
methyl 5-(1,3-dimethylpyrazol-4-yl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916100
[3-(4-chlorophenyl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazine
CID 4900052
6-chloro-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 44822384
2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949694
N-(3-chlorophenyl)-2-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 23603853
methyl 3-bromo-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916288
methyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 12784958

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 19916128) is methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2c(-c3ccccc3)c(C)nn12.
What is the InChIKey of methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is NXIHWUGFTWYPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2/c1-12-19(13-6-4-3-5-7-13)20-24-17(15-9-8-14(22)10-16(15)23)11-18(21(27)28-2)26(20)25-12/h3-11H,1-2H3.
What are the key properties of methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 412.28 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 19916128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).