1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride

C13H18ClN3O2S — CID 82914321

IUPAC1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride
SMILESCCc1nn(CC2(CC#N)CC2)c(CC)c1S(=O)(=O)Cl
InChIInChI=1S/C13H18ClN3O2S/c1-3-10-12(20(14,18)19)11(4-2)17(16-10)9-13(5-6-13)7-8-15/h3-7,9H2,1-2H3
InChIKeyOREFFFPSCXPCLT-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.63
Rot. Bonds6

About 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride

1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride (PubChem CID 82914321) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride
PubChem CID82914321
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride
SMILESCCc1nn(CC2(CC#N)CC2)c(CC)c1S(=O)(=O)Cl
InChIInChI=1S/C13H18ClN3O2S/c1-3-10-12(20(14,18)19)11(4-2)17(16-10)9-13(5-6-13)7-8-15/h3-7,9H2,1-2H3
InChIKeyOREFFFPSCXPCLT-UHFFFAOYSA-N
XLogP2.63
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride (CID 82914321) is 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride is CCc1nn(CC2(CC#N)CC2)c(CC)c1S(=O)(=O)Cl.
What is the InChIKey of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride?
The InChIKey is OREFFFPSCXPCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-3-10-12(20(14,18)19)11(4-2)17(16-10)9-13(5-6-13)7-8-15/h3-7,9H2,1-2H3.
What are the key properties of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride?
1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride has a molecular weight of 315.83 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-diethylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82914321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).