5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C24H23N5O3S — CID 172712891

IUPAC5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCc1cc2cnn(-c3cnn(C)c3)c2cc1OC1CCCc2c1ccc(C#N)c2S(C)(=O)=O
InChIInChI=1S/C24H23N5O3S/c1-15-9-17-12-27-29(18-13-26-28(2)14-18)21(17)10-23(15)32-22-6-4-5-20-19(22)8-7-16(11-25)24(20)33(3,30)31/h7-10,12-14,22H,4-6H2,1-3H3
InChIKeyFMBBWZZUAYLMGQ-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.80
Rot. Bonds4

About 5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 172712891) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID172712891
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCc1cc2cnn(-c3cnn(C)c3)c2cc1OC1CCCc2c1ccc(C#N)c2S(C)(=O)=O
InChIInChI=1S/C24H23N5O3S/c1-15-9-17-12-27-29(18-13-26-28(2)14-18)21(17)10-23(15)32-22-6-4-5-20-19(22)8-7-16(11-25)24(20)33(3,30)31/h7-10,12-14,22H,4-6H2,1-3H3
InChIKeyFMBBWZZUAYLMGQ-UHFFFAOYSA-N
XLogP3.80
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 172712891) is 5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is Cc1cc2cnn(-c3cnn(C)c3)c2cc1OC1CCCc2c1ccc(C#N)c2S(C)(=O)=O.
What is the InChIKey of 5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is FMBBWZZUAYLMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-15-9-17-12-27-29(18-13-26-28(2)14-18)21(17)10-23(15)32-22-6-4-5-20-19(22)8-7-16(11-25)24(20)33(3,30)31/h7-10,12-14,22H,4-6H2,1-3H3.
What are the key properties of 5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 461.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-1-methylsulfonyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 172712891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).