5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one

C18H22N4O3 — CID 91962742

IUPAC5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCCCOc1ccccc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C18H22N4O3/c1-4-9-25-13-8-6-5-7-12(13)16(14-10(2)19-21-17(14)23)15-11(3)20-22-18(15)24/h5-8,16H,4,9H2,1-3H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyXJPVDTCUFSHPFY-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.31
Rot. Bonds6

About 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one

5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 91962742) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
PubChem CID91962742
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCCCOc1ccccc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C18H22N4O3/c1-4-9-25-13-8-6-5-7-12(13)16(14-10(2)19-21-17(14)23)15-11(3)20-22-18(15)24/h5-8,16H,4,9H2,1-3H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyXJPVDTCUFSHPFY-UHFFFAOYSA-N
XLogP2.31
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3915724
4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
CID 163329186
1-(2-propoxyphenyl)ethanol
CID 43503976
N-[(1R)-1-(2-propoxyphenyl)ethyl]propan-2-amine
CID 100555774
4-[(3-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154563
2-ethoxy-1-(2-propoxyphenyl)ethanamine
CID 104660329
3-methyl-2-(2-propoxyphenyl)butanoic acid
CID 104662401
1-[bis(2-ethoxyphenyl)methyl]-2-ethoxybenzene
CID 173071394
1-(3-chlorobutan-2-yl)-2-propoxybenzene
CID 104662450
(2-ethylphenyl)-(2-propoxyphenyl)methanamine
CID 105035937
4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 91962672
(1R)-2-methyl-1-(2-propoxyphenyl)propan-1-amine;hydrochloride
CID 175653806

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one (CID 91962742) is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one is CCCOc1ccccc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is XJPVDTCUFSHPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-9-25-13-8-6-5-7-12(13)16(14-10(2)19-21-17(14)23)15-11(3)20-22-18(15)24/h5-8,16H,4,9H2,1-3H3,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 342.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 91962742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).