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

C16H25ClN2O2 — CID 116748381

IUPAC2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone
SMILESCCOC1(C(=O)Cc2c(Cl)c(CC)nn2C)CCCCC1
InChIInChI=1S/C16H25ClN2O2/c1-4-12-15(17)13(19(3)18-12)11-14(20)16(21-5-2)9-7-6-8-10-16/h4-11H2,1-3H3
InChIKeyVRSCVPRJUIMNNK-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.49
Rot. Bonds6

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

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone (PubChem CID 116748381) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone
PubChem CID116748381
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone
SMILESCCOC1(C(=O)Cc2c(Cl)c(CC)nn2C)CCCCC1
InChIInChI=1S/C16H25ClN2O2/c1-4-12-15(17)13(19(3)18-12)11-14(20)16(21-5-2)9-7-6-8-10-16/h4-11H2,1-3H3
InChIKeyVRSCVPRJUIMNNK-UHFFFAOYSA-N
XLogP3.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone?
The IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone (CID 116748381) is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone?
The canonical SMILES for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone is CCOC1(C(=O)Cc2c(Cl)c(CC)nn2C)CCCCC1.
What is the InChIKey of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone?
The InChIKey is VRSCVPRJUIMNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-4-12-15(17)13(19(3)18-12)11-14(20)16(21-5-2)9-7-6-8-10-16/h4-11H2,1-3H3.
What are the key properties of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone?
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone has a molecular weight of 312.84 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclohexyl)ethanone is sourced from PubChem (CID 116748381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).