(4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one

C18H21N5O — CID 135724107

IUPAC(4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cccnc2)c(C)c1CN(C)C
InChIInChI=1S/C18H21N5O/c1-11-15(10-23(3)4)12(2)20-16(11)8-14-17(21-22-18(14)24)13-6-5-7-19-9-13/h5-9,20H,10H2,1-4H3,(H,22,24)/b14-8+
InChIKeyARGCSUJGAIPYRC-RIYZIHGNSA-N
MW323.40 g/mol
LogP2.01
Rot. Bonds4

About (4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one

(4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one (PubChem CID 135724107) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is (4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one
PubChem CID135724107
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cccnc2)c(C)c1CN(C)C
InChIInChI=1S/C18H21N5O/c1-11-15(10-23(3)4)12(2)20-16(11)8-14-17(21-22-18(14)24)13-6-5-7-19-9-13/h5-9,20H,10H2,1-4H3,(H,22,24)/b14-8+
InChIKeyARGCSUJGAIPYRC-RIYZIHGNSA-N
XLogP2.01
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-[[4-(diethylaminomethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one
CID 135724099
4-[[4-[2-(dimethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
CID 139942549
(4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
CID 135723916
ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 135724206
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 135724335
4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
CID 152770439
(4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
CID 135724037
4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152771043
ethyl 5-[(E)-[3-(3-aminophenyl)-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135724129
(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
CID 135724063
3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
CID 56978902
(4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
CID 135723923

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one (CID 135724107) is (4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2cccnc2)c(C)c1CN(C)C.
What is the InChIKey of (4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one?
The InChIKey is ARGCSUJGAIPYRC-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H21N5O/c1-11-15(10-23(3)4)12(2)20-16(11)8-14-17(21-22-18(14)24)13-6-5-7-19-9-13/h5-9,20H,10H2,1-4H3,(H,22,24)/b14-8+.
What are the key properties of (4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one?
(4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one has a molecular weight of 323.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridin-3-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135724107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).