3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid

C11H16IN3O2 — CID 79637304

IUPAC3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(n2cc(I)cn2)C1
InChIInChI=1S/C11H16IN3O2/c1-13-11(10(16)17)4-2-3-9(5-11)15-7-8(12)6-14-15/h6-7,9,13H,2-5H2,1H3,(H,16,17)
InChIKeyNBCCAPUDLPTUFT-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.65
Rot. Bonds3

About 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid

3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid (PubChem CID 79637304) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
PubChem CID79637304
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(n2cc(I)cn2)C1
InChIInChI=1S/C11H16IN3O2/c1-13-11(10(16)17)4-2-3-9(5-11)15-7-8(12)6-14-15/h6-7,9,13H,2-5H2,1H3,(H,16,17)
InChIKeyNBCCAPUDLPTUFT-UHFFFAOYSA-N
XLogP1.65
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxamide
CID 79638137
3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625083
1-amino-3-(4-iodopyrazol-1-yl)cyclohexane-1-carboxamide
CID 79637306
3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79637461
3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79637295
1-(cyclopropylamino)-3-(4-iodopyrazol-1-yl)cyclopentane-1-carboxamide
CID 79648337
ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79649106
1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 79637825
3-(4-chloropyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79651468
1-(methylamino)-3-(4-phenylpyrazol-1-yl)cyclopentane-1-carboxamide
CID 79646407
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 113336096
1-(methylamino)-3-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid
CID 79641596

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid (CID 79637304) is 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid is CNC1(C(=O)O)CCCC(n2cc(I)cn2)C1.
What is the InChIKey of 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid?
The InChIKey is NBCCAPUDLPTUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-13-11(10(16)17)4-2-3-9(5-11)15-7-8(12)6-14-15/h6-7,9,13H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid?
3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid has a molecular weight of 349.17 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79637304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).