1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride

C10H8FN5O3S — CID 168715124

IUPAC1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESN#CCc1[nH]nc(N2CC(S(=O)(=O)F)CC2=O)c1C#N
InChIInChI=1S/C10H8FN5O3S/c11-20(18,19)6-3-9(17)16(5-6)10-7(4-13)8(1-2-12)14-15-10/h6H,1,3,5H2,(H,14,15)
InChIKeyLHWQCCPOMRPGGQ-UHFFFAOYSA-N
MW297.27 g/mol
LogP-0.25
Rot. Bonds3

About 1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168715124) has the molecular formula C10H8FN5O3S and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168715124
Molecular FormulaC10H8FN5O3S
Molecular Weight297.27 g/mol
Exact Mass297.03
IUPAC Name1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESN#CCc1[nH]nc(N2CC(S(=O)(=O)F)CC2=O)c1C#N
InChIInChI=1S/C10H8FN5O3S/c11-20(18,19)6-3-9(17)16(5-6)10-7(4-13)8(1-2-12)14-15-10/h6H,1,3,5H2,(H,14,15)
InChIKeyLHWQCCPOMRPGGQ-UHFFFAOYSA-N
XLogP-0.25
TPSA130.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-amino-5-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714641
1-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715996
1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715818
1-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714654
5-oxo-1-(2-oxo-1H-pyrazin-3-yl)pyrrolidine-3-sulfonyl fluoride
CID 168716295
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715839
5-oxo-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidine-3-sulfonyl fluoride
CID 168716301
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyrazole-4-carbonitrile
CID 168656986
1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714620
1-(5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715540
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714406
1-(3-amino-6-chloro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715376

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168715124) is 1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride is N#CCc1[nH]nc(N2CC(S(=O)(=O)F)CC2=O)c1C#N.
What is the InChIKey of 1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is LHWQCCPOMRPGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5O3S/c11-20(18,19)6-3-9(17)16(5-6)10-7(4-13)8(1-2-12)14-15-10/h6H,1,3,5H2,(H,14,15).
What are the key properties of 1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 297.27 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168715124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).