1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone

C12H17ClN2O2 — CID 103168123

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone
SMILESCCOC1CC(CC(=O)c2c(Cl)cnn2C)C1
InChIInChI=1S/C12H17ClN2O2/c1-3-17-9-4-8(5-9)6-11(16)12-10(13)7-14-15(12)2/h7-9H,3-6H2,1-2H3
InChIKeyRUFJKKXKZIFHAV-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.46
Rot. Bonds5

About 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone

1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone (PubChem CID 103168123) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone
PubChem CID103168123
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone
SMILESCCOC1CC(CC(=O)c2c(Cl)cnn2C)C1
InChIInChI=1S/C12H17ClN2O2/c1-3-17-9-4-8(5-9)6-11(16)12-10(13)7-14-15(12)2/h7-9H,3-6H2,1-2H3
InChIKeyRUFJKKXKZIFHAV-UHFFFAOYSA-N
XLogP2.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone (CID 103168123) is 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone is CCOC1CC(CC(=O)c2c(Cl)cnn2C)C1.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone?
The InChIKey is RUFJKKXKZIFHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-3-17-9-4-8(5-9)6-11(16)12-10(13)7-14-15(12)2/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone?
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone has a molecular weight of 256.73 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone is sourced from PubChem (CID 103168123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).