4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole

C19H22N6O2S — CID 52918744

IUPAC4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole
SMILESCN(C)S(=O)(=O)NC1CCC(c2[nH]nc(-c3cccc(C#N)c3)c2C#N)CC1
InChIInChI=1S/C19H22N6O2S/c1-25(2)28(26,27)24-16-8-6-14(7-9-16)18-17(12-21)19(23-22-18)15-5-3-4-13(10-15)11-20/h3-5,10,14,16,24H,6-9H2,1-2H3,(H,22,23)
InChIKeyMPFLEXBUSVRLRB-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.24
Rot. Bonds5

About 4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole

4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole (PubChem CID 52918744) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole.

Molecular Properties

Compound Name4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole
PubChem CID52918744
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole
SMILESCN(C)S(=O)(=O)NC1CCC(c2[nH]nc(-c3cccc(C#N)c3)c2C#N)CC1
InChIInChI=1S/C19H22N6O2S/c1-25(2)28(26,27)24-16-8-6-14(7-9-16)18-17(12-21)19(23-22-18)15-5-3-4-13(10-15)11-20/h3-5,10,14,16,24H,6-9H2,1-2H3,(H,22,23)
InChIKeyMPFLEXBUSVRLRB-UHFFFAOYSA-N
XLogP2.24
TPSA125.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole?
The IUPAC name of 4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole (CID 52918744) is 4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole.
What is the SMILES notation for 4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole?
The canonical SMILES for 4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole is CN(C)S(=O)(=O)NC1CCC(c2[nH]nc(-c3cccc(C#N)c3)c2C#N)CC1.
What is the InChIKey of 4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole?
The InChIKey is MPFLEXBUSVRLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-25(2)28(26,27)24-16-8-6-14(7-9-16)18-17(12-21)19(23-22-18)15-5-3-4-13(10-15)11-20/h3-5,10,14,16,24H,6-9H2,1-2H3,(H,22,23).
What are the key properties of 4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole?
4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole has a molecular weight of 398.49 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(3-cyanophenyl)-5-[4-(dimethylsulfamoylamino)cyclohexyl]-1H-pyrazole is sourced from PubChem (CID 52918744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).