(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one

C20H25N7O — CID 135724242

IUPAC(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
SMILESCCN(CC)Cc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c1C1CC1
InChIInChI=1S/C20H25N7O/c1-4-27(5-2)11-15-12(3)23-16(17(15)13-6-7-13)10-14-18(24-26-20(14)28)19-21-8-9-22-25-19/h8-10,13,23H,4-7,11H2,1-3H3,(H,26,28)/b14-10+
InChIKeyORWRRXBYGVUFHH-GXDHUFHOSA-N
MW379.47 g/mol
LogP2.14
Rot. Bonds7

About (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one

(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (PubChem CID 135724242) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
PubChem CID135724242
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
SMILESCCN(CC)Cc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c1C1CC1
InChIInChI=1S/C20H25N7O/c1-4-27(5-2)11-15-12(3)23-16(17(15)13-6-7-13)10-14-18(24-26-20(14)28)19-21-8-9-22-25-19/h8-10,13,23H,4-7,11H2,1-3H3,(H,26,28)/b14-10+
InChIKeyORWRRXBYGVUFHH-GXDHUFHOSA-N
XLogP2.14
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (CID 135724242) is (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is CCN(CC)Cc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c1C1CC1.
What is the InChIKey of (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The InChIKey is ORWRRXBYGVUFHH-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H25N7O/c1-4-27(5-2)11-15-12(3)23-16(17(15)13-6-7-13)10-14-18(24-26-20(14)28)19-21-8-9-22-25-19/h8-10,13,23H,4-7,11H2,1-3H3,(H,26,28)/b14-10+.
What are the key properties of (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one has a molecular weight of 379.47 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is sourced from PubChem (CID 135724242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).