(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

C20H25N7O — CID 135723957

IUPAC(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
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C(C)C)c1CCNC1CC1
InChIInChI=1S/C20H25N7O/c1-11(2)17-14(6-7-21-13-4-5-13)12(3)24-16(17)10-15-18(25-27-20(15)28)19-22-8-9-23-26-19/h8-11,13,21,24H,4-7H2,1-3H3,(H,27,28)/b15-10+
InChIKeySSJVJIVBLXVMCI-XNTDXEJSSA-N
MW379.47 g/mol
LogP1.84
Rot. Bonds7

About (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

(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 (PubChem CID 135723957) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135723957
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name(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
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C(C)C)c1CCNC1CC1
InChIInChI=1S/C20H25N7O/c1-11(2)17-14(6-7-21-13-4-5-13)12(3)24-16(17)10-15-18(25-27-20(15)28)19-22-8-9-23-26-19/h8-11,13,21,24H,4-7H2,1-3H3,(H,27,28)/b15-10+
InChIKeySSJVJIVBLXVMCI-XNTDXEJSSA-N
XLogP1.84
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.84
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'}

Analyze (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 with MolForge

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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
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-(diethylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660046
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
2-methyl-N-(2-methyl-4-pyridin-3-ylimidazol-1-yl)propanamide
CID 89536293
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 121345474
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(4-methyl-3-pyridinyl)propanamide
CID 121345478
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C(C)C)c1CCNC1CC1.
What is the InChIKey of (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?
The InChIKey is SSJVJIVBLXVMCI-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H25N7O/c1-11(2)17-14(6-7-21-13-4-5-13)12(3)24-16(17)10-15-18(25-27-20(15)28)19-22-8-9-23-26-19/h8-11,13,21,24H,4-7H2,1-3H3,(H,27,28)/b15-10+.
What are the key properties of (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?
(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 has a molecular weight of 379.47 g/mol, XLogP of 1.84, 7 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]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is sourced from PubChem (CID 135723957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).