(E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide

C22H20N6O3 — CID 75387960

IUPAC(E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide
SMILESCOc1ccc(-n2ccc(CNC(=O)/C=C/C(=O)Nc3ccc4[nH]ncc4c3)n2)cc1
InChIInChI=1S/C22H20N6O3/c1-31-19-5-3-18(4-6-19)28-11-10-17(27-28)14-23-21(29)8-9-22(30)25-16-2-7-20-15(12-16)13-24-26-20/h2-13H,14H2,1H3,(H,23,29)(H,24,26)(H,25,30)/b9-8+
InChIKeyYGJICTMWMXHRSC-CMDGGOBGSA-N
MW416.44 g/mol
LogP2.57
Rot. Bonds7

About (E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide

(E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide (PubChem CID 75387960) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is (E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide
PubChem CID75387960
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name(E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide
SMILESCOc1ccc(-n2ccc(CNC(=O)/C=C/C(=O)Nc3ccc4[nH]ncc4c3)n2)cc1
InChIInChI=1S/C22H20N6O3/c1-31-19-5-3-18(4-6-19)28-11-10-17(27-28)14-23-21(29)8-9-22(30)25-16-2-7-20-15(12-16)13-24-26-20/h2-13H,14H2,1H3,(H,23,29)(H,24,26)(H,25,30)/b9-8+
InChIKeyYGJICTMWMXHRSC-CMDGGOBGSA-N
XLogP2.57
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]prop-2-enamide
CID 98932779
(2R)-2-amino-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]propanamide;hydrochloride
CID 119302651
1-[(2R)-2-hydroxypropyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]urea
CID 94656869
2-amino-3-methoxy-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]propanamide
CID 120987280
anisole;N-(1H-indazol-5-yl)-2-(methylamino)acetamide
CID 142520969
N-(1H-indazol-5-yl)-3-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxamide
CID 166207967
2-amino-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-methylpentanamide
CID 119747670
3-imidazol-1-yl-N-(1H-indazol-5-yl)-5-(2-methoxyethoxy)benzamide
CID 171566281
2-amino-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]pentanamide;hydrochloride
CID 119302653
N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-(4-nitrophenoxy)acetamide
CID 60574874
N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperidine-2-carboxamide
CID 119302636
(E)-3-(4-aminophenyl)-N-(1H-indazol-5-yl)prop-2-enamide
CID 115343051

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide?
The IUPAC name of (E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide (CID 75387960) is (E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide.
What is the SMILES notation for (E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide?
The canonical SMILES for (E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide is COc1ccc(-n2ccc(CNC(=O)/C=C/C(=O)Nc3ccc4[nH]ncc4c3)n2)cc1.
What is the InChIKey of (E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide?
The InChIKey is YGJICTMWMXHRSC-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-31-19-5-3-18(4-6-19)28-11-10-17(27-28)14-23-21(29)8-9-22(30)25-16-2-7-20-15(12-16)13-24-26-20/h2-13H,14H2,1H3,(H,23,29)(H,24,26)(H,25,30)/b9-8+.
What are the key properties of (E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide?
(E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide has a molecular weight of 416.44 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(1H-indazol-5-yl)-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]but-2-enediamide is sourced from PubChem (CID 75387960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).