1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one

C13H19ClN2O — CID 114980481

IUPAC1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)C2CC2)c1Cl
InChIInChI=1S/C13H19ClN2O/c1-4-10-13(14)11(16(3)15-10)7-12(17)8(2)9-5-6-9/h8-9H,4-7H2,1-3H3
InChIKeyHODFKKCJMNJYHA-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.79
Rot. Bonds5

About 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one (PubChem CID 114980481) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one
PubChem CID114980481
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)C2CC2)c1Cl
InChIInChI=1S/C13H19ClN2O/c1-4-10-13(14)11(16(3)15-10)7-12(17)8(2)9-5-6-9/h8-9H,4-7H2,1-3H3
InChIKeyHODFKKCJMNJYHA-UHFFFAOYSA-N
XLogP2.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclopropyl-1-ethoxypropan-2-one
CID 116709379
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one
CID 116587031
7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one
CID 116574379
1-(azetidin-3-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116583884
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one
CID 116607102
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 114980531
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one
CID 116606780
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116590517
1-(2-aminocyclopentyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116580338
1-(2-aminocycloheptyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116595346
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562690

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one?
The IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one (CID 114980481) is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one.
What is the SMILES notation for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one?
The canonical SMILES for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one is CCc1nn(C)c(CC(=O)C(C)C2CC2)c1Cl.
What is the InChIKey of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one?
The InChIKey is HODFKKCJMNJYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-4-10-13(14)11(16(3)15-10)7-12(17)8(2)9-5-6-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one?
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one has a molecular weight of 254.76 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropylbutan-2-one is sourced from PubChem (CID 114980481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).