3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine

C21H18ClFN4O — CID 141442552

IUPAC3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine
SMILESCNc1cc(-c2ccc(F)cc2)n2nc(COC)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C21H18ClFN4O/c1-24-19-11-18(13-5-9-16(23)10-6-13)27-21(25-19)20(17(26-27)12-28-2)14-3-7-15(22)8-4-14/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyDFOCTKHJKIIVSE-UHFFFAOYSA-N
MW396.85 g/mol
LogP5.04
Rot. Bonds5

About 3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine

3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 141442552) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID141442552
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine
SMILESCNc1cc(-c2ccc(F)cc2)n2nc(COC)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C21H18ClFN4O/c1-24-19-11-18(13-5-9-16(23)10-6-13)27-21(25-19)20(17(26-27)12-28-2)14-3-7-15(22)8-4-14/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyDFOCTKHJKIIVSE-UHFFFAOYSA-N
XLogP5.04
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.85
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-2-(methoxymethyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 56738017
7-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine
CID 66498780
3-(4-chlorophenyl)-5-(furan-2-yl)-2-(methoxymethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 16766175
3,6-bis(4-chlorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16767083
N-(5-chloro-2-methoxyphenyl)-3-(4-fluorophenyl)-2-(methoxymethyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 43865347
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline
CID 42648165
[1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 56932951
3-(4-chlorophenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline
CID 66498557
5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496804
[1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 56932545
2-(3-chloro-4-fluorophenyl)-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 63087865
N-(3-chloro-4-fluorophenyl)-7-(methoxymethyl)-8-(4-methoxyphenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
CID 30315361

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of 3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine (CID 141442552) is 3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for 3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine is CNc1cc(-c2ccc(F)cc2)n2nc(COC)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is DFOCTKHJKIIVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-24-19-11-18(13-5-9-16(23)10-6-13)27-21(25-19)20(17(26-27)12-28-2)14-3-7-15(22)8-4-14/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of 3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine?
3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 396.85 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 141442552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).