3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one

C19H22N6O2 — CID 135412019

IUPAC3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCN(CC)c1ccc(/C=C2\C(=O)N(c3nnc(C)c(=O)[nH]3)N=C2C)cc1
InChIInChI=1S/C19H22N6O2/c1-5-24(6-2)15-9-7-14(8-10-15)11-16-12(3)23-25(18(16)27)19-20-17(26)13(4)21-22-19/h7-11H,5-6H2,1-4H3,(H,20,22,26)/b16-11-
InChIKeyDPBQSCCTZVVUPC-WJDWOHSUSA-N
MW366.43 g/mol
LogP2.13
Rot. Bonds5

About 3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135412019) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135412019
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCN(CC)c1ccc(/C=C2\C(=O)N(c3nnc(C)c(=O)[nH]3)N=C2C)cc1
InChIInChI=1S/C19H22N6O2/c1-5-24(6-2)15-9-7-14(8-10-15)11-16-12(3)23-25(18(16)27)19-20-17(26)13(4)21-22-19/h7-11H,5-6H2,1-4H3,(H,20,22,26)/b16-11-
InChIKeyDPBQSCCTZVVUPC-WJDWOHSUSA-N
XLogP2.13
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7123048
5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one
CID 76636223
1-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1375989
4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one
CID 54550339
(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride
CID 159414588
(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one
CID 21214099
3-[N-(2-cyanoethyl)-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]anilino]propanenitrile
CID 98514141
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 171634211
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 4550922
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 3621886

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135412019) is 3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one is CCN(CC)c1ccc(/C=C2\C(=O)N(c3nnc(C)c(=O)[nH]3)N=C2C)cc1.
What is the InChIKey of 3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is DPBQSCCTZVVUPC-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-5-24(6-2)15-9-7-14(8-10-15)11-16-12(3)23-25(18(16)27)19-20-17(26)13(4)21-22-19/h7-11H,5-6H2,1-4H3,(H,20,22,26)/b16-11-.
What are the key properties of 3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 366.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135412019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).