(3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate

C20H14ClN3O2 — CID 21231826

IUPAC(3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate
SMILESCc1cc(-c2ccccc2)n2nc(OC(=O)c3ccccc3)c(Cl)c2n1
InChIInChI=1S/C20H14ClN3O2/c1-13-12-16(14-8-4-2-5-9-14)24-18(22-13)17(21)19(23-24)26-20(25)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyTXZGPHGTQBBXRV-UHFFFAOYSA-N
MW363.80 g/mol
LogP4.58
Rot. Bonds3

About (3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate

(3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate (PubChem CID 21231826) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is (3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate.

Molecular Properties

Compound Name(3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate
PubChem CID21231826
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name(3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate
SMILESCc1cc(-c2ccccc2)n2nc(OC(=O)c3ccccc3)c(Cl)c2n1
InChIInChI=1S/C20H14ClN3O2/c1-13-12-16(14-8-4-2-5-9-14)24-18(22-13)17(21)19(23-24)26-20(25)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyTXZGPHGTQBBXRV-UHFFFAOYSA-N
XLogP4.58
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate?
The IUPAC name of (3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate (CID 21231826) is (3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate.
What is the SMILES notation for (3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate?
The canonical SMILES for (3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate is Cc1cc(-c2ccccc2)n2nc(OC(=O)c3ccccc3)c(Cl)c2n1.
What is the InChIKey of (3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate?
The InChIKey is TXZGPHGTQBBXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c1-13-12-16(14-8-4-2-5-9-14)24-18(22-13)17(21)19(23-24)26-20(25)15-10-6-3-7-11-15/h2-12H,1H3.
What are the key properties of (3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate?
(3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate has a molecular weight of 363.80 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl) benzoate is sourced from PubChem (CID 21231826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).