N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide

C27H29FN4O2 — CID 118731296

IUPACN,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
SMILESCCN(CC)C(=O)Cc1c(-c2ccc(OCc3cccc(F)c3)cc2)nn2c(C)cc(C)nc12
InChIInChI=1S/C27H29FN4O2/c1-5-31(6-2)25(33)16-24-26(30-32-19(4)14-18(3)29-27(24)32)21-10-12-23(13-11-21)34-17-20-8-7-9-22(28)15-20/h7-15H,5-6,16-17H2,1-4H3
InChIKeyQCAXCPOAIPIDKP-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.14
Rot. Bonds8

About N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide

N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide (PubChem CID 118731296) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
PubChem CID118731296
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC NameN,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
SMILESCCN(CC)C(=O)Cc1c(-c2ccc(OCc3cccc(F)c3)cc2)nn2c(C)cc(C)nc12
InChIInChI=1S/C27H29FN4O2/c1-5-31(6-2)25(33)16-24-26(30-32-19(4)14-18(3)29-27(24)32)21-10-12-23(13-11-21)34-17-20-8-7-9-22(28)15-20/h7-15H,5-6,16-17H2,1-4H3
InChIKeyQCAXCPOAIPIDKP-UHFFFAOYSA-N
XLogP5.14
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide (CID 118731296) is N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide is CCN(CC)C(=O)Cc1c(-c2ccc(OCc3cccc(F)c3)cc2)nn2c(C)cc(C)nc12.
What is the InChIKey of N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
The InChIKey is QCAXCPOAIPIDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-5-31(6-2)25(33)16-24-26(30-32-19(4)14-18(3)29-27(24)32)21-10-12-23(13-11-21)34-17-20-8-7-9-22(28)15-20/h7-15H,5-6,16-17H2,1-4H3.
What are the key properties of N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide?
N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide has a molecular weight of 460.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 118731296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).