4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide

C17H28N6O3S — CID 32506233

IUPAC4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C17H28N6O3S/c1-14-16(15(2)23(19-14)9-5-8-18)6-7-17(24)21-10-12-22(13-11-21)27(25,26)20(3)4/h5-7,9-13H2,1-4H3
InChIKeyMXRQCIOHHNQLAY-UHFFFAOYSA-N
MW396.52 g/mol
LogP0.30
Rot. Bonds7

About 4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 32506233) has the molecular formula C17H28N6O3S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID32506233
Molecular FormulaC17H28N6O3S
Molecular Weight396.52 g/mol
Exact Mass396.19
IUPAC Name4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C17H28N6O3S/c1-14-16(15(2)23(19-14)9-5-8-18)6-7-17(24)21-10-12-22(13-11-21)27(25,26)20(3)4/h5-7,9-13H2,1-4H3
InChIKeyMXRQCIOHHNQLAY-UHFFFAOYSA-N
XLogP0.30
TPSA102.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide
CID 94014347
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-ethyl-N-methylpropanamide
CID 134063394
3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile
CID 46556007
3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile
CID 31533439
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide
CID 109399955
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(2-methylpropyl)propanamide
CID 134058992
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 24669751
3-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]propanenitrile
CID 79219987
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3,5-dimethylphenyl)propanamide
CID 31405262
N,N-dimethyl-4-(3-phenylpropanoyl)piperazine-1-sulfonamide
CID 32502208
3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile
CID 94110109
4-[3-(dimethylamino)propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110666207

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 32506233) is 4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide is Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)N(C)C)CC1.
What is the InChIKey of 4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is MXRQCIOHHNQLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3S/c1-14-16(15(2)23(19-14)9-5-8-18)6-7-17(24)21-10-12-22(13-11-21)27(25,26)20(3)4/h5-7,9-13H2,1-4H3.
What are the key properties of 4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 396.52 g/mol, XLogP of 0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 32506233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).