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

C15H19N3O — CID 135723926

IUPAC(4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one
SMILESCC1(C)C(C2=NNC(=O)/C2=C/c2ccc[nH]2)C1(C)C
InChIInChI=1S/C15H19N3O/c1-14(2)12(15(14,3)4)11-10(13(19)18-17-11)8-9-6-5-7-16-9/h5-8,12,16H,1-4H3,(H,18,19)/b10-8+
InChIKeyCUTBBGPBSYAOLA-CSKARUKUSA-N
MW257.34 g/mol
LogP2.57
Rot. Bonds2

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

(4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one (PubChem CID 135723926) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is (4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one
PubChem CID135723926
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name(4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one
SMILESCC1(C)C(C2=NNC(=O)/C2=C/c2ccc[nH]2)C1(C)C
InChIInChI=1S/C15H19N3O/c1-14(2)12(15(14,3)4)11-10(13(19)18-17-11)8-9-6-5-7-16-9/h5-8,12,16H,1-4H3,(H,18,19)/b10-8+
InChIKeyCUTBBGPBSYAOLA-CSKARUKUSA-N
XLogP2.57
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.57
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

(4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 135723970
3-pyridin-2-yl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 139942560
(4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 135724269
(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
(3Z)-3-(1H-pyrrol-2-ylmethylidene)-1H-pyrrolo[3,2-b]pyridin-2-one
CID 66556399
(2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
CID 6166701
(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10658651
(3Z)-4-(3-chlorophenyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 59971441
methanamine;1H-pyrrole-2-carbaldehyde
CID 172737516
(2Z)-4,4-dimethyl-2-(1H-pyrrol-2-ylmethylidene)-3H-pyrrole-5-carbaldehyde
CID 134275576
2-[2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrrole
CID 67418156

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one (CID 135723926) is (4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one is CC1(C)C(C2=NNC(=O)/C2=C/c2ccc[nH]2)C1(C)C.
What is the InChIKey of (4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one?
The InChIKey is CUTBBGPBSYAOLA-CSKARUKUSA-N. The full InChI is InChI=1S/C15H19N3O/c1-14(2)12(15(14,3)4)11-10(13(19)18-17-11)8-9-6-5-7-16-9/h5-8,12,16H,1-4H3,(H,18,19)/b10-8+.
What are the key properties of (4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one?
(4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one has a molecular weight of 257.34 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one is sourced from PubChem (CID 135723926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).