6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H20ClFN4O2 — CID 15988881

IUPAC6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCCc3ccccc3)c[nH]n2c(=O)c1Cc1ccc(F)cc1Cl
InChIInChI=1S/C23H20ClFN4O2/c1-14-18(11-16-7-8-17(25)12-20(16)24)23(31)29-21(28-14)19(13-27-29)22(30)26-10-9-15-5-3-2-4-6-15/h2-8,12-13,27H,9-11H2,1H3,(H,26,30)
InChIKeyPYBOFHDCARHOGK-UHFFFAOYSA-N
MW438.89 g/mol
LogP3.69
Rot. Bonds6

About 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 15988881) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID15988881
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCCc3ccccc3)c[nH]n2c(=O)c1Cc1ccc(F)cc1Cl
InChIInChI=1S/C23H20ClFN4O2/c1-14-18(11-16-7-8-17(25)12-20(16)24)23(31)29-21(28-14)19(13-27-29)22(30)26-10-9-15-5-3-2-4-6-15/h2-8,12-13,27H,9-11H2,1H3,(H,26,30)
InChIKeyPYBOFHDCARHOGK-UHFFFAOYSA-N
XLogP3.69
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 15988881) is 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NCCc3ccccc3)c[nH]n2c(=O)c1Cc1ccc(F)cc1Cl.
What is the InChIKey of 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PYBOFHDCARHOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-14-18(11-16-7-8-17(25)12-20(16)24)23(31)29-21(28-14)19(13-27-29)22(30)26-10-9-15-5-3-2-4-6-15/h2-8,12-13,27H,9-11H2,1H3,(H,26,30).
What are the key properties of 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 438.89 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-N-(2-phenylethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 15988881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).