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

C19H21N5O2 — CID 3155995

IUPAC4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCn1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c2ccccc21
InChIInChI=1S/C19H21N5O2/c1-4-24-9-13(12-7-5-6-8-14(12)24)17(15-10(2)20-22-18(15)25)16-11(3)21-23-19(16)26/h5-9,17H,4H2,1-3H3,(H2,20,22,25)(H2,21,23,26)
InChIKeyBUBNLDKHZYLSLK-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.49
Rot. Bonds4

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

4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 3155995) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID3155995
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCn1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c2ccccc21
InChIInChI=1S/C19H21N5O2/c1-4-24-9-13(12-7-5-6-8-14(12)24)17(15-10(2)20-22-18(15)25)16-11(3)21-23-19(16)26/h5-9,17H,4H2,1-3H3,(H2,20,22,25)(H2,21,23,26)
InChIKeyBUBNLDKHZYLSLK-UHFFFAOYSA-N
XLogP2.49
TPSA102.23 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 3155995) is 4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is CCn1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c2ccccc21.
What is the InChIKey of 4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is BUBNLDKHZYLSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-4-24-9-13(12-7-5-6-8-14(12)24)17(15-10(2)20-22-18(15)25)16-11(3)21-23-19(16)26/h5-9,17H,4H2,1-3H3,(H2,20,22,25)(H2,21,23,26).
What are the key properties of 4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 351.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3155995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).