(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one

C18H21N7O — CID 135724156

IUPAC(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C)c1CCNC1CC1
InChIInChI=1S/C18H21N7O/c1-10-13(5-6-19-12-3-4-12)11(2)22-15(10)9-14-16(23-25-18(14)26)17-20-7-8-21-24-17/h7-9,12,19,22H,3-6H2,1-2H3,(H,25,26)/b14-9+
InChIKeyGLSPJNYYGXEPLX-NTEUORMPSA-N
MW351.41 g/mol
LogP1.03
Rot. Bonds6

About (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one

(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (PubChem CID 135724156) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
PubChem CID135724156
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C)c1CCNC1CC1
InChIInChI=1S/C18H21N7O/c1-10-13(5-6-19-12-3-4-12)11(2)22-15(10)9-14-16(23-25-18(14)26)17-20-7-8-21-24-17/h7-9,12,19,22H,3-6H2,1-2H3,(H,25,26)/b14-9+
InChIKeyGLSPJNYYGXEPLX-NTEUORMPSA-N
XLogP1.03
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.03
H-Bond Donors ≤ 53
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

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
5-[6-[[(1S)-1-phenylethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one
CID 67959454
5-[6-(1-phenylethylamino)imidazo[1,2-b]pyridazin-3-yl]-1H-pyridazin-6-one
CID 67960613
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[4-methyl-1-[(2-methyl-1H-imidazol-5-yl)methylamino]-2-oxo-3-pyridinyl]acetamide
CID 69519688
4-[2-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660197
4-[2-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660345
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 121345474
(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
CID 135723928
(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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (CID 135724156) is (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C)c1CCNC1CC1.
What is the InChIKey of (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The InChIKey is GLSPJNYYGXEPLX-NTEUORMPSA-N. The full InChI is InChI=1S/C18H21N7O/c1-10-13(5-6-19-12-3-4-12)11(2)22-15(10)9-14-16(23-25-18(14)26)17-20-7-8-21-24-17/h7-9,12,19,22H,3-6H2,1-2H3,(H,25,26)/b14-9+.
What are the key properties of (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one has a molecular weight of 351.41 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is sourced from PubChem (CID 135724156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).