1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one

C13H21ClN2O — CID 115803878

IUPAC1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
SMILESCCn1ncc(Cl)c1C(=O)CC(C)C(C)(C)C
InChIInChI=1S/C13H21ClN2O/c1-6-16-12(10(14)8-15-16)11(17)7-9(2)13(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyXYPHKCUBZXNWET-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.81
Rot. Bonds4

About 1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one

1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one (PubChem CID 115803878) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
PubChem CID115803878
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
SMILESCCn1ncc(Cl)c1C(=O)CC(C)C(C)(C)C
InChIInChI=1S/C13H21ClN2O/c1-6-16-12(10(14)8-15-16)11(17)7-9(2)13(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyXYPHKCUBZXNWET-UHFFFAOYSA-N
XLogP3.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(4-chloro-1-ethylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670411
1-(4-chloro-1-ethylpyrazol-5-yl)-2-propylpentan-1-one
CID 115803895
3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one
CID 114671053
1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one
CID 103453544
1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
CID 115814932
1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105131020
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one
CID 115815222
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one
CID 115802658
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one
CID 114639108
1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol
CID 103457095
3-amino-1-(1-ethyl-4-methoxypyrazol-5-yl)-4,4-dimethylpentan-1-one
CID 114671046
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one
CID 115803152

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one (CID 115803878) is 1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one is CCn1ncc(Cl)c1C(=O)CC(C)C(C)(C)C.
What is the InChIKey of 1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one?
The InChIKey is XYPHKCUBZXNWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-6-16-12(10(14)8-15-16)11(17)7-9(2)13(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one?
1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one has a molecular weight of 256.78 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 115803878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).