2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one

C10H18N2O — CID 66020451

IUPAC2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1cc(=O)n(CC(C)C)[nH]1
InChIInChI=1S/C10H18N2O/c1-4-5-9-6-10(13)12(11-9)7-8(2)3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyYLAHWWONLPHCKC-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.78
Rot. Bonds4

About 2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one

2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 66020451) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one
PubChem CID66020451
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1cc(=O)n(CC(C)C)[nH]1
InChIInChI=1S/C10H18N2O/c1-4-5-9-6-10(13)12(11-9)7-8(2)3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyYLAHWWONLPHCKC-UHFFFAOYSA-N
XLogP1.78
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one (CID 66020451) is 2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one is CCCc1cc(=O)n(CC(C)C)[nH]1.
What is the InChIKey of 2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is YLAHWWONLPHCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-4-5-9-6-10(13)12(11-9)7-8(2)3/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of 2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one?
2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 182.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 66020451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).