3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid

C12H18ClN3O2 — CID 79637295

IUPAC3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(n2cc(Cl)cn2)C1
InChIInChI=1S/C12H18ClN3O2/c1-2-14-12(11(17)18)5-3-4-10(6-12)16-8-9(13)7-15-16/h7-8,10,14H,2-6H2,1H3,(H,17,18)
InChIKeyGMFMPWIVCKRKLO-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.08
Rot. Bonds4

About 3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid

3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid (PubChem CID 79637295) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid
PubChem CID79637295
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(n2cc(Cl)cn2)C1
InChIInChI=1S/C12H18ClN3O2/c1-2-14-12(11(17)18)5-3-4-10(6-12)16-8-9(13)7-15-16/h7-8,10,14H,2-6H2,1H3,(H,17,18)
InChIKeyGMFMPWIVCKRKLO-UHFFFAOYSA-N
XLogP2.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid (CID 79637295) is 3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid is CCNC1(C(=O)O)CCCC(n2cc(Cl)cn2)C1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is GMFMPWIVCKRKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-2-14-12(11(17)18)5-3-4-10(6-12)16-8-9(13)7-15-16/h7-8,10,14H,2-6H2,1H3,(H,17,18).
What are the key properties of 3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid?
3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 271.75 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79637295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).