N-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide

C20H26N4O2 — CID 20928990

IUPACN-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
SMILESCCc1ccc(CNC(=O)CCCN2C(=O)CCn3nc(C)cc32)cc1
InChIInChI=1S/C20H26N4O2/c1-3-16-6-8-17(9-7-16)14-21-18(25)5-4-11-23-19-13-15(2)22-24(19)12-10-20(23)26/h6-9,13H,3-5,10-12,14H2,1-2H3,(H,21,25)
InChIKeyFTUZDKLWSIYAKA-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.59
Rot. Bonds7

About N-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide

N-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide (PubChem CID 20928990) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
PubChem CID20928990
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
SMILESCCc1ccc(CNC(=O)CCCN2C(=O)CCn3nc(C)cc32)cc1
InChIInChI=1S/C20H26N4O2/c1-3-16-6-8-17(9-7-16)14-21-18(25)5-4-11-23-19-13-15(2)22-24(19)12-10-20(23)26/h6-9,13H,3-5,10-12,14H2,1-2H3,(H,21,25)
InChIKeyFTUZDKLWSIYAKA-UHFFFAOYSA-N
XLogP2.59
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
CID 135567410
6-[2-(4-Fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 136226812
2-(4-Methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983740
5-Methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875697
5-Anilino-8,12,12-trimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one
CID 11988968
N-(3-tert-Butyl-1-methyl-5-pyrazolyl)-N'-(4-(4-acetaminophenyl)methylphenyl)urea
CID 44286313
5-Anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 70319863
(5S)-5-amino-3-benzyl-7-hydroxy-1-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
CID 71059324
US9763922, Example 44
CID 121372691
1-[1-(cyclopropylmethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372879
1-[1-(2-hydroxyethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372880
1-[1-methyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372897

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide (CID 20928990) is N-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide is CCc1ccc(CNC(=O)CCCN2C(=O)CCn3nc(C)cc32)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?
The InChIKey is FTUZDKLWSIYAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-16-6-8-17(9-7-16)14-21-18(25)5-4-11-23-19-13-15(2)22-24(19)12-10-20(23)26/h6-9,13H,3-5,10-12,14H2,1-2H3,(H,21,25).
What are the key properties of N-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?
N-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide has a molecular weight of 354.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide is sourced from PubChem (CID 20928990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).