1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile

C21H21N7O2S — CID 118365640

IUPAC1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc2nc(Nc3cnn(C4(C#N)CCCCC4)c3)c3[nH]ncc3c2c1
InChIInChI=1S/C21H21N7O2S/c1-31(29,30)15-5-6-18-16(9-15)17-11-23-27-19(17)20(26-18)25-14-10-24-28(12-14)21(13-22)7-3-2-4-8-21/h5-6,9-12H,2-4,7-8H2,1H3,(H,23,27)(H,25,26)
InChIKeyADDVURBTCJWEEG-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.64
Rot. Bonds4

About 1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile

1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile (PubChem CID 118365640) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile
PubChem CID118365640
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc2nc(Nc3cnn(C4(C#N)CCCCC4)c3)c3[nH]ncc3c2c1
InChIInChI=1S/C21H21N7O2S/c1-31(29,30)15-5-6-18-16(9-15)17-11-23-27-19(17)20(26-18)25-14-10-24-28(12-14)21(13-22)7-3-2-4-8-21/h5-6,9-12H,2-4,7-8H2,1H3,(H,23,27)(H,25,26)
InChIKeyADDVURBTCJWEEG-UHFFFAOYSA-N
XLogP3.64
TPSA129.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile (CID 118365640) is 1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile is CS(=O)(=O)c1ccc2nc(Nc3cnn(C4(C#N)CCCCC4)c3)c3[nH]ncc3c2c1.
What is the InChIKey of 1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is ADDVURBTCJWEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S/c1-31(29,30)15-5-6-18-16(9-15)17-11-23-27-19(17)20(26-18)25-14-10-24-28(12-14)21(13-22)7-3-2-4-8-21/h5-6,9-12H,2-4,7-8H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile?
1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 435.51 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]pyrazol-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 118365640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).