5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine

C21H23N5 — CID 170069864

IUPAC5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine
SMILESC=N/C=C(\C=C(/C)c1ccc2[nH]nc(N)c2c1)N[C@@H](C)c1ccccc1
InChIInChI=1S/C21H23N5/c1-14(17-9-10-20-19(12-17)21(22)26-25-20)11-18(13-23-3)24-15(2)16-7-5-4-6-8-16/h4-13,15,24H,3H2,1-2H3,(H3,22,25,26)/b14-11+,18-13+/t15-/m0/s1
InChIKeyWPMRPSBTUFLLFA-WPSYXOEJSA-N
MW345.45 g/mol
LogP4.44
Rot. Bonds6

About 5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine

5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine (PubChem CID 170069864) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is 5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine.

Molecular Properties

Compound Name5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine
PubChem CID170069864
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC Name5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine
SMILESC=N/C=C(\C=C(/C)c1ccc2[nH]nc(N)c2c1)N[C@@H](C)c1ccccc1
InChIInChI=1S/C21H23N5/c1-14(17-9-10-20-19(12-17)21(22)26-25-20)11-18(13-23-3)24-15(2)16-7-5-4-6-8-16/h4-13,15,24H,3H2,1-2H3,(H3,22,25,26)/b14-11+,18-13+/t15-/m0/s1
InChIKeyWPMRPSBTUFLLFA-WPSYXOEJSA-N
XLogP4.44
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[(2E,4E)-5-(methylideneamino)-4-phenoxypenta-2,4-dien-2-yl]-N-phenyl-1H-indazole-3-carboxamide
CID 146233119
5-[(2E,4E)-5-(methylideneamino)-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-pyridin-3-yl-1H-indazole-3-carboxamide
CID 135200499
1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea
CID 68926240
1-(3-amino-1H-indazol-5-yl)-3-[1-(3-methoxyphenyl)ethyl]urea
CID 74387811
2-(3-amino-1H-indazol-5-yl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 11625034
5-(benzenesulfonyl)-1H-indazol-3-amine
CID 66736165
5-amino-N-(1-phenylethyl)-2H-triazole-4-carboxamide
CID 110484935
ethane;N-(1-phenylethyl)prop-1-en-2-amine
CID 142973313
(3-amino-1H-indazol-5-yl)-(2-phenylaziridin-1-yl)methanone
CID 130423644
3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol
CID 143156354
(3Z)-5-methyl-N-(1-phenylethyl)hexa-1,3,5-trien-2-amine
CID 143769400
carbon monoxide;chromium;N-[(1R)-1-phenylethyl]acetamide
CID 14362564

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine?
The IUPAC name of 5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine (CID 170069864) is 5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine.
What is the SMILES notation for 5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine?
The canonical SMILES for 5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine is C=N/C=C(\C=C(/C)c1ccc2[nH]nc(N)c2c1)N[C@@H](C)c1ccccc1.
What is the InChIKey of 5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine?
The InChIKey is WPMRPSBTUFLLFA-WPSYXOEJSA-N. The full InChI is InChI=1S/C21H23N5/c1-14(17-9-10-20-19(12-17)21(22)26-25-20)11-18(13-23-3)24-15(2)16-7-5-4-6-8-16/h4-13,15,24H,3H2,1-2H3,(H3,22,25,26)/b14-11+,18-13+/t15-/m0/s1.
What are the key properties of 5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine?
5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine has a molecular weight of 345.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-(methylideneamino)-4-[[(1S)-1-phenylethyl]amino]penta-2,4-dien-2-yl]-1H-indazol-3-amine is sourced from PubChem (CID 170069864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).