6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C18H26N4O3 — CID 44820953

IUPAC6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nn(C)cc1CN1CCN(C(=O)C2CC=CCC2C(=O)O)CC1
InChIInChI=1S/C18H26N4O3/c1-13-14(11-20(2)19-13)12-21-7-9-22(10-8-21)17(23)15-5-3-4-6-16(15)18(24)25/h3-4,11,15-16H,5-10,12H2,1-2H3,(H,24,25)
InChIKeyFFGWFCFJTNACMP-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.04
Rot. Bonds4

About 6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 44820953) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID44820953
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nn(C)cc1CN1CCN(C(=O)C2CC=CCC2C(=O)O)CC1
InChIInChI=1S/C18H26N4O3/c1-13-14(11-20(2)19-13)12-21-7-9-22(10-8-21)17(23)15-5-3-4-6-16(15)18(24)25/h3-4,11,15-16H,5-10,12H2,1-2H3,(H,24,25)
InChIKeyFFGWFCFJTNACMP-UHFFFAOYSA-N
XLogP1.04
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 44820953) is 6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is Cc1nn(C)cc1CN1CCN(C(=O)C2CC=CCC2C(=O)O)CC1.
What is the InChIKey of 6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FFGWFCFJTNACMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-13-14(11-20(2)19-13)12-21-7-9-22(10-8-21)17(23)15-5-3-4-6-16(15)18(24)25/h3-4,11,15-16H,5-10,12H2,1-2H3,(H,24,25).
What are the key properties of 6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 44820953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).