2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile

C18H17N5 — CID 39323178

IUPAC2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CN[C@H]1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C18H17N5/c19-9-15(10-20)11-21-17-7-4-8-18-16(17)12-22-23(18)13-14-5-2-1-3-6-14/h1-3,5-6,11-12,17,21H,4,7-8,13H2/t17-/m0/s1
InChIKeyMDULICWZGAHXKT-KRWDZBQOSA-N
MW303.37 g/mol
LogP2.83
Rot. Bonds4

About 2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile

2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile (PubChem CID 39323178) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile
PubChem CID39323178
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CN[C@H]1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C18H17N5/c19-9-15(10-20)11-21-17-7-4-8-18-16(17)12-22-23(18)13-14-5-2-1-3-6-14/h1-3,5-6,11-12,17,21H,4,7-8,13H2/t17-/m0/s1
InChIKeyMDULICWZGAHXKT-KRWDZBQOSA-N
XLogP2.83
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-chloro-1,2-thiazole-4-carbonitrile
CID 94410190
1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea
CID 55751536
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
1-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dicyclopropylmethyl)urea
CID 94187302
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
1-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 86772207
1-benzyl-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropane-1-carboxamide
CID 167862011
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylsulfanylpropanamide
CID 46402155
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
CID 55620439
(4S)-1-benzyl-N-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 34543294
1-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(4-methylphenyl)urea
CID 51939747
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1,4-thiazepane-4-carboxamide
CID 87007748

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile (CID 39323178) is 2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile is N#CC(C#N)=CN[C@H]1CCCc2c1cnn2Cc1ccccc1.
What is the InChIKey of 2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile?
The InChIKey is MDULICWZGAHXKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17N5/c19-9-15(10-20)11-21-17-7-4-8-18-16(17)12-22-23(18)13-14-5-2-1-3-6-14/h1-3,5-6,11-12,17,21H,4,7-8,13H2/t17-/m0/s1.
What are the key properties of 2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile?
2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile has a molecular weight of 303.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile is sourced from PubChem (CID 39323178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).