5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile

C20H28N4O — CID 57298584

IUPAC5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile
SMILESCCCCCn1ncc(C#N)c1N=C1CCC(CC=C(C)C)C(=O)C1
InChIInChI=1S/C20H28N4O/c1-4-5-6-11-24-20(17(13-21)14-22-24)23-18-10-9-16(19(25)12-18)8-7-15(2)3/h7,14,16H,4-6,8-12H2,1-3H3
InChIKeyKUHKZUBVJCZFER-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.74
Rot. Bonds7

About 5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile

5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile (PubChem CID 57298584) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile
PubChem CID57298584
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile
SMILESCCCCCn1ncc(C#N)c1N=C1CCC(CC=C(C)C)C(=O)C1
InChIInChI=1S/C20H28N4O/c1-4-5-6-11-24-20(17(13-21)14-22-24)23-18-10-9-16(19(25)12-18)8-7-15(2)3/h7,14,16H,4-6,8-12H2,1-3H3
InChIKeyKUHKZUBVJCZFER-UHFFFAOYSA-N
XLogP4.74
TPSA71.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(4-ethyl-3-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile
CID 57106192
5-[(3-oxo-4-propylcyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile
CID 57044560
5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile
CID 57000335
N-(4-cyano-1-methylpyrazol-3-yl)octanamide
CID 112696255
N-(4-cyano-1-methylpyrazol-3-yl)heptanamide
CID 114752737
1-octyl-2,4-dioxopyrimidine-5-carbonitrile
CID 115565221
ethyl 4-(4-cyanoindazol-1-yl)butanoate
CID 59316779
4-chloro-5-hydroxy-2-pentylpyridazin-3-one
CID 54683702
3-methylbut-2-enyl 2-(4-oxo-5-pentylcyclopenten-1-yl)acetate
CID 118070321
5-(cyclobutylamino)-2-nonylpyridazin-3-one
CID 103220396
4-methyl-1-pentylpyrazole-5-carbaldehyde
CID 139675101
1-(4-methoxy-1-propylpyrazol-5-yl)decan-1-one
CID 115810940

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile?
The IUPAC name of 5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile (CID 57298584) is 5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile is CCCCCn1ncc(C#N)c1N=C1CCC(CC=C(C)C)C(=O)C1.
What is the InChIKey of 5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile?
The InChIKey is KUHKZUBVJCZFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-4-5-6-11-24-20(17(13-21)14-22-24)23-18-10-9-16(19(25)12-18)8-7-15(2)3/h7,14,16H,4-6,8-12H2,1-3H3.
What are the key properties of 5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile?
5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile has a molecular weight of 340.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile is sourced from PubChem (CID 57298584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).