(4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one

C14H17N3O — CID 135723970

IUPAC(4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
SMILESO=C1NN=C(C2CCCCC2)/C1=C\c1ccc[nH]1
InChIInChI=1S/C14H17N3O/c18-14-12(9-11-7-4-8-15-11)13(16-17-14)10-5-2-1-3-6-10/h4,7-10,15H,1-3,5-6H2,(H,17,18)/b12-9+
InChIKeyZOSNBOLBGOIUKE-FMIVXFBMSA-N
MW243.31 g/mol
LogP2.46
Rot. Bonds2

About (4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one

(4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one (PubChem CID 135723970) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
PubChem CID135723970
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
SMILESO=C1NN=C(C2CCCCC2)/C1=C\c1ccc[nH]1
InChIInChI=1S/C14H17N3O/c18-14-12(9-11-7-4-8-15-11)13(16-17-14)10-5-2-1-3-6-10/h4,7-10,15H,1-3,5-6H2,(H,17,18)/b12-9+
InChIKeyZOSNBOLBGOIUKE-FMIVXFBMSA-N
XLogP2.46
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one
CID 152766338
3-pyridin-2-yl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 139942560
(4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 135724294
3-pyrazin-2-yl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 152768318
(4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 135724269
3-cyclohexyl-1H-pyridin-2-one
CID 54127669
2-cyclononyl-1H-pyrrole
CID 173176738
2-cyclotetradecyl-1H-pyrrole
CID 173176326
(2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
CID 6166701
2-cycloheptyl-1H-pyrrole;hydrochloride
CID 175314820
diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
CID 152766314
1-(1H-pyrrol-2-yl)-N-[2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine
CID 4269899

Frequently Asked Questions

What is the IUPAC name of (4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one?
The IUPAC name of (4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one (CID 135723970) is (4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one?
The canonical SMILES for (4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one is O=C1NN=C(C2CCCCC2)/C1=C\c1ccc[nH]1.
What is the InChIKey of (4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one?
The InChIKey is ZOSNBOLBGOIUKE-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H17N3O/c18-14-12(9-11-7-4-8-15-11)13(16-17-14)10-5-2-1-3-6-10/h4,7-10,15H,1-3,5-6H2,(H,17,18)/b12-9+.
What are the key properties of (4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one?
(4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one has a molecular weight of 243.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one is sourced from PubChem (CID 135723970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).