4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile

C18H23N5O2S — CID 51124784

IUPAC4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H23N5O2S/c1-14-18(15(2)21(3)20-14)26(24,25)23-10-4-9-22(11-12-23)17-7-5-16(13-19)6-8-17/h5-8H,4,9-12H2,1-3H3
InChIKeyVDHMJUPTFHHISY-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.81
Rot. Bonds3

About 4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile

4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile (PubChem CID 51124784) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
PubChem CID51124784
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H23N5O2S/c1-14-18(15(2)21(3)20-14)26(24,25)23-10-4-9-22(11-12-23)17-7-5-16(13-19)6-8-17/h5-8H,4,9-12H2,1-3H3
InChIKeyVDHMJUPTFHHISY-UHFFFAOYSA-N
XLogP1.81
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 17487265
2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]-N-(4-methylphenyl)acetamide
CID 2558400
US9156811, Ddd99749
CID 58561297
4-cyano-N-(trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
CID 3498419
US9156811, Ddd85640
CID 58561186
US9156811, Ddd99745
CID 58561286
2-(2,6-Difluorophenyl)-2-(1-((1,3,5-trimethyl-1H-pyrazol-4-yl) sulfonyl)piperidin-4-ylidene)acetonitrile
CID 86580545
3-cyano-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
CID 7536006
3-cyano-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzenesulfonamide
CID 40249562
3-cyano-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
CID 70738414
N-{[5-(3-cyanobenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70740608
4-methyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
CID 70771708

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile (CID 51124784) is 4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile is Cc1nn(C)c(C)c1S(=O)(=O)N1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is VDHMJUPTFHHISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-14-18(15(2)21(3)20-14)26(24,25)23-10-4-9-22(11-12-23)17-7-5-16(13-19)6-8-17/h5-8H,4,9-12H2,1-3H3.
What are the key properties of 4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 373.48 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 51124784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).