1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione

C12H16N2O2 — CID 63319605

IUPAC1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione
SMILESCc1nn(C)c(C)c1C(=O)CC(=O)C1CC1
InChIInChI=1S/C12H16N2O2/c1-7-12(8(2)14(3)13-7)11(16)6-10(15)9-4-5-9/h9H,4-6H2,1-3H3
InChIKeyUYIJJEAGUHDXSF-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.59
Rot. Bonds4

About 1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione

1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione (PubChem CID 63319605) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione
PubChem CID63319605
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione
SMILESCc1nn(C)c(C)c1C(=O)CC(=O)C1CC1
InChIInChI=1S/C12H16N2O2/c1-7-12(8(2)14(3)13-7)11(16)6-10(15)9-4-5-9/h9H,4-6H2,1-3H3
InChIKeyUYIJJEAGUHDXSF-UHFFFAOYSA-N
XLogP1.59
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105107419
N-(4-tert-butylcyclohexyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19575849
1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-1-one
CID 105104374
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one
CID 105091756
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 111115374
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 102893745
4-(oxolan-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)butan-1-one
CID 105107024
1,3,5-trimethyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 55084391
1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 62728732
N-[2-(hydroxymethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 106364538
3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63043268

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione (CID 63319605) is 1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione is Cc1nn(C)c(C)c1C(=O)CC(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione?
The InChIKey is UYIJJEAGUHDXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7-12(8(2)14(3)13-7)11(16)6-10(15)9-4-5-9/h9H,4-6H2,1-3H3.
What are the key properties of 1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione?
1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione has a molecular weight of 220.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 63319605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).