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

C18H22N4O2 — CID 2920641

IUPAC5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(C(C)C)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C18H22N4O2/c1-9(2)12-5-7-13(8-6-12)16(14-10(3)19-21-17(14)23)15-11(4)20-22-18(15)24/h5-9,16H,1-4H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyBBGDZYSWMUWIFJ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.64
Rot. Bonds4

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

5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 2920641) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one
PubChem CID2920641
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(C(C)C)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C18H22N4O2/c1-9(2)12-5-7-13(8-6-12)16(14-10(3)19-21-17(14)23)15-11(4)20-22-18(15)24/h5-9,16H,1-4H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyBBGDZYSWMUWIFJ-UHFFFAOYSA-N
XLogP2.64
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one (CID 2920641) is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(c1ccc(C(C)C)cc1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is BBGDZYSWMUWIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-9(2)12-5-7-13(8-6-12)16(14-10(3)19-21-17(14)23)15-11(4)20-22-18(15)24/h5-9,16H,1-4H3,(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)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 326.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2920641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).