1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one

C12H18N2O — CID 62728732

IUPAC1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1c(C)nn(CC2CC2)c1C
InChIInChI=1S/C12H18N2O/c1-4-11(15)12-8(2)13-14(9(12)3)7-10-5-6-10/h10H,4-7H2,1-3H3
InChIKeyCTUJUTGSAFLALD-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.50
Rot. Bonds4

About 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one

1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one (PubChem CID 62728732) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
PubChem CID62728732
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1c(C)nn(CC2CC2)c1C
InChIInChI=1S/C12H18N2O/c1-4-11(15)12-8(2)13-14(9(12)3)7-10-5-6-10/h10H,4-7H2,1-3H3
InChIKeyCTUJUTGSAFLALD-UHFFFAOYSA-N
XLogP2.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid
CID 55065971
1-[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 80695292
1-[1-(cyclopentylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754233
1-[1-[(4-iodophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 65491915
1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754607
1-[1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 62728566
1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione
CID 63319605
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
CID 133127344
1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61488739
3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid
CID 103135255
2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid
CID 62386249
3,5-dimethyl-1-[(4-methylcyclohexyl)methyl]-4-nitrosopyrazole
CID 123436089

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one (CID 62728732) is 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one is CCC(=O)c1c(C)nn(CC2CC2)c1C.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one?
The InChIKey is CTUJUTGSAFLALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-11(15)12-8(2)13-14(9(12)3)7-10-5-6-10/h10H,4-7H2,1-3H3.
What are the key properties of 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one?
1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one has a molecular weight of 206.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one is sourced from PubChem (CID 62728732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).