(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one

C21H26N6O — CID 135723955

IUPAC(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)c(C(C)C)c1CCNC1CC1
InChIInChI=1S/C21H26N6O/c1-12(2)19-15(8-10-22-14-6-7-14)13(3)24-18(19)11-16-20(26-27-21(16)28)17-5-4-9-23-25-17/h4-5,9,11-12,14,22,24H,6-8,10H2,1-3H3,(H,27,28)/b16-11+
InChIKeyADSXRQOMNVAFBJ-LFIBNONCSA-N
MW378.48 g/mol
LogP2.45
Rot. Bonds7

About (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one

(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one (PubChem CID 135723955) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-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-pyridazin-3-yl-1H-pyrazol-5-one
PubChem CID135723955
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)c(C(C)C)c1CCNC1CC1
InChIInChI=1S/C21H26N6O/c1-12(2)19-15(8-10-22-14-6-7-14)13(3)24-18(19)11-16-20(26-27-21(16)28)17-5-4-9-23-25-17/h4-5,9,11-12,14,22,24H,6-8,10H2,1-3H3,(H,27,28)/b16-11+
InChIKeyADSXRQOMNVAFBJ-LFIBNONCSA-N
XLogP2.45
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-(Propan-2-YL)-N'-[(1E)-1-(pyridin-4-YL)ethylidene]-1H-pyrazole-5-carbohydrazide
CID 44723927
2-(4-tert-butylphenyl)-N''-[(Z)-pyrrol-2-ylidenemethyl]cyclopropanecarbohydrazide
CID 135672670
4-[4-(2-Diethylamino-ethyl)-3,5-dimethyl-1H-pyrrol-2-ylmethylene]-5-pyrazin-2-yl-2,4-dihydro-pyrazol-3-one
CID 136048734
2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135433188
4-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-3-(pyrazin-2-yl)-1H-pyrazol-5(4H)-one
CID 135532699
2-Phenyl-N'-(1H-pyrrol-2-ylmethylene)cyclopropanecarbohydrazide
CID 135472530
US10022354, Example 184
CID 121279625
(4Z)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 136109051
5-cyclopropyl-N-[(Z)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide
CID 5402411
5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyridylmethyl)tetrahydro-1H-pyrrol-3-yl]-1H-pyrazole-3-carboxamide
CID 91923194
N-[(1S)-1-(3-Methylpyridin-2-YL)ethyl]-4-(1H-pyrazol-4-YL)butanamide
CID 74249016
(3S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-3-phenyl-3-pyridin-2-ylpropanamide
CID 97284779

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-pyridazin-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-pyridazin-3-yl-1H-pyrazol-5-one (CID 135723955) is (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-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-pyridazin-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-pyridazin-3-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)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-pyridazin-3-yl-1H-pyrazol-5-one?
The InChIKey is ADSXRQOMNVAFBJ-LFIBNONCSA-N. The full InChI is InChI=1S/C21H26N6O/c1-12(2)19-15(8-10-22-14-6-7-14)13(3)24-18(19)11-16-20(26-27-21(16)28)17-5-4-9-23-25-17/h4-5,9,11-12,14,22,24H,6-8,10H2,1-3H3,(H,27,28)/b16-11+.
What are the key properties of (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one has a molecular weight of 378.48 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-pyridazin-3-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).