1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea

C24H25N5O — CID 55751536

IUPAC1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea
SMILESCC(NC(=O)NC1CCCc2c1cnn2Cc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C24H25N5O/c1-17(20-12-10-18(14-25)11-13-20)27-24(30)28-22-8-5-9-23-21(22)15-26-29(23)16-19-6-3-2-4-7-19/h2-4,6-7,10-13,15,17,22H,5,8-9,16H2,1H3,(H2,27,28,30)
InChIKeyJRVSAEQBCJDKFU-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.24
Rot. Bonds5

About 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea

1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea (PubChem CID 55751536) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea
PubChem CID55751536
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea
SMILESCC(NC(=O)NC1CCCc2c1cnn2Cc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C24H25N5O/c1-17(20-12-10-18(14-25)11-13-20)27-24(30)28-22-8-5-9-23-21(22)15-26-29(23)16-19-6-3-2-4-7-19/h2-4,6-7,10-13,15,17,22H,5,8-9,16H2,1H3,(H2,27,28,30)
InChIKeyJRVSAEQBCJDKFU-UHFFFAOYSA-N
XLogP4.24
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dicyclopropylmethyl)urea
CID 94187302
1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(1-hydroxybutan-2-yl)urea
CID 110892499
1-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(4-methylphenyl)urea
CID 51939747
N-[4-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-4-oxobutan-2-yl]benzamide
CID 55622490
N-[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-phenylpropanamide
CID 110237441
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylsulfanylpropanamide
CID 46402155
1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(1-ethyltriazol-4-yl)urea
CID 167955144
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
2-[[[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methylidene]propanedinitrile
CID 39323178
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-chloro-1-propan-2-ylpyrazole-4-carboxamide
CID 167848496
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide
CID 92581553

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea?
The IUPAC name of 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea (CID 55751536) is 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea.
What is the SMILES notation for 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea?
The canonical SMILES for 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea is CC(NC(=O)NC1CCCc2c1cnn2Cc1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea?
The InChIKey is JRVSAEQBCJDKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-17(20-12-10-18(14-25)11-13-20)27-24(30)28-22-8-5-9-23-21(22)15-26-29(23)16-19-6-3-2-4-7-19/h2-4,6-7,10-13,15,17,22H,5,8-9,16H2,1H3,(H2,27,28,30).
What are the key properties of 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea?
1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea has a molecular weight of 399.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea is sourced from PubChem (CID 55751536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).