3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide

C19H26N6O3S — CID 47027767

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCc2c(C)nn(CCC#N)c2C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H26N6O3S/c1-13-11-18(25(22-13)16-7-10-29(27,28)12-16)21-19(26)6-5-17-14(2)23-24(15(17)3)9-4-8-20/h11,16H,4-7,9-10,12H2,1-3H3,(H,21,26)
InChIKeyUFKMKAJAOOTXPQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.85
Rot. Bonds7

About 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide (PubChem CID 47027767) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
PubChem CID47027767
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCc2c(C)nn(CCC#N)c2C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H26N6O3S/c1-13-11-18(25(22-13)16-7-10-29(27,28)12-16)21-19(26)6-5-17-14(2)23-24(15(17)3)9-4-8-20/h11,16H,4-7,9-10,12H2,1-3H3,(H,21,26)
InChIKeyUFKMKAJAOOTXPQ-UHFFFAOYSA-N
XLogP1.85
TPSA122.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide (CID 47027767) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide is Cc1cc(NC(=O)CCc2c(C)nn(CCC#N)c2C)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide?
The InChIKey is UFKMKAJAOOTXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-13-11-18(25(22-13)16-7-10-29(27,28)12-16)21-19(26)6-5-17-14(2)23-24(15(17)3)9-4-8-20/h11,16H,4-7,9-10,12H2,1-3H3,(H,21,26).
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide has a molecular weight of 418.52 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide is sourced from PubChem (CID 47027767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).