5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone

C21H32N4O3 — CID 157230962

IUPAC5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(CCCC(C)C)[nH]n1.CC(C)=CCCc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C11H18N2O.C10H14N2O2/c1-8(2)5-4-6-10-7-11(9(3)14)13-12-10;1-7(2)4-3-5-8-6-9(10(13)14)12-11-8/h7-8H,4-6H2,1-3H3,(H,12,13);4,6H,3,5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyAUCCDAYZTSGQSP-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.60
Rot. Bonds9

About 5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone

5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone (PubChem CID 157230962) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone
PubChem CID157230962
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(CCCC(C)C)[nH]n1.CC(C)=CCCc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C11H18N2O.C10H14N2O2/c1-8(2)5-4-6-10-7-11(9(3)14)13-12-10;1-7(2)4-3-5-8-6-9(10(13)14)12-11-8/h7-8H,4-6H2,1-3H3,(H,12,13);4,6H,3,5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyAUCCDAYZTSGQSP-UHFFFAOYSA-N
XLogP4.60
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone (CID 157230962) is 5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone is CC(=O)c1cc(CCCC(C)C)[nH]n1.CC(C)=CCCc1cc(C(=O)O)n[nH]1.
What is the InChIKey of 5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone?
The InChIKey is AUCCDAYZTSGQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O.C10H14N2O2/c1-8(2)5-4-6-10-7-11(9(3)14)13-12-10;1-7(2)4-3-5-8-6-9(10(13)14)12-11-8/h7-8H,4-6H2,1-3H3,(H,12,13);4,6H,3,5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone?
5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone has a molecular weight of 388.51 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpent-3-enyl)-1H-pyrazole-3-carboxylic acid;1-[5-(4-methylpentyl)-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 157230962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).