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

C22H29N7O — CID 135724138

IUPAC(4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
SMILESCCN(CC)CCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c1C1CC1
InChIInChI=1S/C22H29N7O/c1-4-29(5-2)12-6-7-16-14(3)25-18(19(16)15-8-9-15)13-17-20(26-28-22(17)30)21-23-10-11-24-27-21/h10-11,13,15,25H,4-9,12H2,1-3H3,(H,28,30)/b17-13+
InChIKeyOUBMTPBDTAHTPL-GHRIWEEISA-N
MW407.52 g/mol
LogP2.58
Rot. Bonds9

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

(4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (PubChem CID 135724138) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
PubChem CID135724138
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name(4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
SMILESCCN(CC)CCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c1C1CC1
InChIInChI=1S/C22H29N7O/c1-4-29(5-2)12-6-7-16-14(3)25-18(19(16)15-8-9-15)13-17-20(26-28-22(17)30)21-23-10-11-24-27-21/h10-11,13,15,25H,4-9,12H2,1-3H3,(H,28,30)/b17-13+
InChIKeyOUBMTPBDTAHTPL-GHRIWEEISA-N
XLogP2.58
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.58
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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Related Compounds

(E,2Z)-N-[[(1Z)-1-(4-butyl-1,2,4-triazol-3-yl)buta-1,3-dienyl]iminomethyl]-2-[2-(6-cyclopropyl-3-pyridinyl)propylidene]-3-fluorohept-3-enamide
CID 144122693
4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 150501599
4-[[4-[2-[bis(1-methoxyethyl)amino]ethyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-1-pyrazin-2-ylpyrazolidin-3-one
CID 69659762
N-{4-[1-allyl-5-(4H-1,2,4-triazol-3-yl)-1H-pyrrol-3-yl]-5-methylpyridin-2-yl}cyclopropanecarboxamide
CID 86688703
(4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
CID 135723935
(4E)-4-[[4-[(dimethylamino)methyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
CID 135723939
(4E)-4-[[3-cyclopropyl-4-[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
CID 135723940
(4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
CID 135723949
(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
CID 135723951
(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
CID 135723957
(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
CID 135723966
3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 135723969

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (CID 135724138) is (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is CCN(CC)CCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c1C1CC1.
What is the InChIKey of (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The InChIKey is OUBMTPBDTAHTPL-GHRIWEEISA-N. The full InChI is InChI=1S/C22H29N7O/c1-4-29(5-2)12-6-7-16-14(3)25-18(19(16)15-8-9-15)13-17-20(26-28-22(17)30)21-23-10-11-24-27-21/h10-11,13,15,25H,4-9,12H2,1-3H3,(H,28,30)/b17-13+.
What are the key properties of (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
(4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one has a molecular weight of 407.52 g/mol, XLogP of 2.58, 9 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-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is sourced from PubChem (CID 135724138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).