5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile

C19H28N4O — CID 57000335

IUPAC5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile
SMILESCCCCCn1ncc(C#N)c1N=C1CC(=O)CC(CCCC)C1
InChIInChI=1S/C19H28N4O/c1-3-5-7-9-23-19(16(13-20)14-21-23)22-17-10-15(8-6-4-2)11-18(24)12-17/h14-15H,3-12H2,1-2H3
InChIKeyNMMYSENGUUNLCG-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.58
Rot. Bonds8

About 5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile

5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile (PubChem CID 57000335) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile
PubChem CID57000335
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile
SMILESCCCCCn1ncc(C#N)c1N=C1CC(=O)CC(CCCC)C1
InChIInChI=1S/C19H28N4O/c1-3-5-7-9-23-19(16(13-20)14-21-23)22-17-10-15(8-6-4-2)11-18(24)12-17/h14-15H,3-12H2,1-2H3
InChIKeyNMMYSENGUUNLCG-UHFFFAOYSA-N
XLogP4.58
TPSA71.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.58
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'}

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Related Compounds

5-[(3-oxo-4-propylcyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile
CID 57044560
5-[(4-ethyl-3-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile
CID 57106192
5-[[4-(3-methylbut-2-enyl)-3-oxocyclohexylidene]amino]-1-pentylpyrazole-4-carbonitrile
CID 57298584
5-tridecylcyclohexane-1,3-dione
CID 71394051
(4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone
CID 114963777
2-(4-butylpiperidin-1-yl)benzonitrile
CID 18726974
3-pentylcyclopentan-1-one
CID 11040911
5-(3-methylsulfanylpropyl)cyclohexane-1,3-dione
CID 154149078
5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile
CID 82205794
(3S)-3-hexylcyclohexan-1-one
CID 15091678
3-octylcyclohexan-1-one
CID 11830718
5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile
CID 137158495

Frequently Asked Questions

What is the IUPAC name of 5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile (CID 57000335) is 5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile is CCCCCn1ncc(C#N)c1N=C1CC(=O)CC(CCCC)C1.
What is the InChIKey of 5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile?
The InChIKey is NMMYSENGUUNLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-3-5-7-9-23-19(16(13-20)14-21-23)22-17-10-15(8-6-4-2)11-18(24)12-17/h14-15H,3-12H2,1-2H3.
What are the key properties of 5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile?
5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile has a molecular weight of 328.46 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butyl-5-oxocyclohexylidene)amino]-1-pentylpyrazole-4-carbonitrile is sourced from PubChem (CID 57000335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).