N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide

C22H27FN4O3 — CID 118753079

IUPACN,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
SMILESCCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(CO)cc(C)nc12
InChIInChI=1S/C22H27FN4O3/c1-4-26(5-2)20(29)13-19-21(16-6-8-18(9-7-16)30-11-10-23)25-27-17(14-28)12-15(3)24-22(19)27/h6-9,12,28H,4-5,10-11,13-14H2,1-3H3
InChIKeyXWKKOXKPHNQLLO-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.96
Rot. Bonds9

About N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide

N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide (PubChem CID 118753079) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
PubChem CID118753079
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC NameN,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
SMILESCCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(CO)cc(C)nc12
InChIInChI=1S/C22H27FN4O3/c1-4-26(5-2)20(29)13-19-21(16-6-8-18(9-7-16)30-11-10-23)25-27-17(14-28)12-15(3)24-22(19)27/h6-9,12,28H,4-5,10-11,13-14H2,1-3H3
InChIKeyXWKKOXKPHNQLLO-UHFFFAOYSA-N
XLogP2.96
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-5-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 122591429
N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-5,7-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 71625549
N,N-diethyl-2-[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(4-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 122591192
2-[5,7-dimethyl-2-[4-(methylsulfanylmethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 71181881
2-[4-[7-butyl-3-[2-(diethylamino)-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 134158905
2-[5,7-dimethyl-2-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 177056290
2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide
CID 58299421
2-[6,8-dimethyl-2-(4-propoxyphenyl)imidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide
CID 58151978
2-[4-[3-[2-(diethylamino)-2-oxoethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]ethyl 4-methylbenzenesulfonate
CID 122580794
N,N-diethyl-2-[2-(4-methoxyphenyl)-5,7-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 71717048
2-[2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-N-(4-methylphenyl)acetamide
CID 171618999
2-[2-[4-[3-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]propoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 176845398

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide (CID 118753079) is N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide is CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(CO)cc(C)nc12.
What is the InChIKey of N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
The InChIKey is XWKKOXKPHNQLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-4-26(5-2)20(29)13-19-21(16-6-8-18(9-7-16)30-11-10-23)25-27-17(14-28)12-15(3)24-22(19)27/h6-9,12,28H,4-5,10-11,13-14H2,1-3H3.
What are the key properties of N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide has a molecular weight of 414.48 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-[4-(2-fluoroethoxy)phenyl]-7-(hydroxymethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 118753079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).