5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C24H19N5O2 — CID 166722544

IUPAC5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)CCCC2Nc1ccc2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C24H19N5O2/c25-14-15-4-10-20-17(12-15)2-1-3-22(20)26-18-7-11-23-21(13-18)24(28-27-23)16-5-8-19(9-6-16)29(30)31/h4-13,22,26H,1-3H2,(H,27,28)
InChIKeyWOXZXWXYCPBKRD-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.50
Rot. Bonds4

About 5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 166722544) has the molecular formula C24H19N5O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID166722544
Molecular FormulaC24H19N5O2
Molecular Weight409.45 g/mol
Exact Mass409.15
IUPAC Name5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)CCCC2Nc1ccc2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C24H19N5O2/c25-14-15-4-10-20-17(12-15)2-1-3-22(20)26-18-7-11-23-21(13-18)24(28-27-23)16-5-8-19(9-6-16)29(30)31/h4-13,22,26H,1-3H2,(H,27,28)
InChIKeyWOXZXWXYCPBKRD-UHFFFAOYSA-N
XLogP5.50
TPSA107.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(4-methylsulfonylphenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727965
5-[[3-(1H-indol-6-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727901
5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid
CID 168728034
5-[[3-(5-methyl-3-pyridinyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727942
5-[[3-(cyclohexen-1-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166722571
3-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-N,N-dimethylbenzamide
CID 168727961
5-[[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166722421
(5S)-5-[[3-(3,6-dihydro-2H-pyran-4-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 159554142
(5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166727673
(5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850650
(8R)-8-[[3-(3-methyl-1,2-thiazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 166727985
5-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 131174975

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 166722544) is 5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is N#Cc1ccc2c(c1)CCCC2Nc1ccc2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c2c1.
What is the InChIKey of 5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is WOXZXWXYCPBKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2/c25-14-15-4-10-20-17(12-15)2-1-3-22(20)26-18-7-11-23-21(13-18)24(28-27-23)16-5-8-19(9-6-16)29(30)31/h4-13,22,26H,1-3H2,(H,27,28).
What are the key properties of 5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 409.45 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 166722544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).