3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine

C25H18ClN3 — CID 3802120

IUPAC3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(-c3ccccc3)cc(-c3ccccc3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN3/c1-17-24(20-12-14-21(26)15-13-20)25-27-22(18-8-4-2-5-9-18)16-23(29(25)28-17)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyDTNPQMKFRRWXSO-UHFFFAOYSA-N
MW395.89 g/mol
LogP6.69
Rot. Bonds3

About 3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine

3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine (PubChem CID 3802120) has the molecular formula C25H18ClN3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
PubChem CID3802120
Molecular FormulaC25H18ClN3
Molecular Weight395.89 g/mol
Exact Mass395.12
IUPAC Name3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(-c3ccccc3)cc(-c3ccccc3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN3/c1-17-24(20-12-14-21(26)15-13-20)25-27-22(18-8-4-2-5-9-18)16-23(29(25)28-17)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyDTNPQMKFRRWXSO-UHFFFAOYSA-N
XLogP6.69
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine (CID 3802120) is 3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine is Cc1nn2c(-c3ccccc3)cc(-c3ccccc3)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is DTNPQMKFRRWXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3/c1-17-24(20-12-14-21(26)15-13-20)25-27-22(18-8-4-2-5-9-18)16-23(29(25)28-17)19-10-6-3-7-11-19/h2-16H,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine?
3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 395.89 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3802120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).