5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one

C17H22N2O — CID 51036993

IUPAC5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc3c(c2)C(C)(C)CC3(C)C)C(=O)C1
InChIInChI=1S/C17H22N2O/c1-11-8-15(20)19(18-11)12-6-7-13-14(9-12)17(4,5)10-16(13,2)3/h6-7,9H,8,10H2,1-5H3
InChIKeySSJHCVPKVRRXNR-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.76
Rot. Bonds1

About 5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one

5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one (PubChem CID 51036993) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one
PubChem CID51036993
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc3c(c2)C(C)(C)CC3(C)C)C(=O)C1
InChIInChI=1S/C17H22N2O/c1-11-8-15(20)19(18-11)12-6-7-13-14(9-12)17(4,5)10-16(13,2)3/h6-7,9H,8,10H2,1-5H3
InChIKeySSJHCVPKVRRXNR-UHFFFAOYSA-N
XLogP3.76
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one (CID 51036993) is 5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one is CC1=NN(c2ccc3c(c2)C(C)(C)CC3(C)C)C(=O)C1.
What is the InChIKey of 5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one?
The InChIKey is SSJHCVPKVRRXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-11-8-15(20)19(18-11)12-6-7-13-14(9-12)17(4,5)10-16(13,2)3/h6-7,9H,8,10H2,1-5H3.
What are the key properties of 5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one?
5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one has a molecular weight of 270.38 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 51036993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).