5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile

C14H14N4O2S — CID 79165359

IUPAC5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C14H14N4O2S/c15-8-12-13(10-4-2-1-3-5-10)17-18(14(12)16)11-6-7-21(19,20)9-11/h1-5,11H,6-7,9,16H2
InChIKeyKXRCBFNXUQJIKU-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.36
Rot. Bonds2

About 5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile

5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile (PubChem CID 79165359) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile
PubChem CID79165359
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C14H14N4O2S/c15-8-12-13(10-4-2-1-3-5-10)17-18(14(12)16)11-6-7-21(19,20)9-11/h1-5,11H,6-7,9,16H2
InChIKeyKXRCBFNXUQJIKU-UHFFFAOYSA-N
XLogP1.36
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile (CID 79165359) is 5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile is N#Cc1c(-c2ccccc2)nn(C2CCS(=O)(=O)C2)c1N.
What is the InChIKey of 5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile?
The InChIKey is KXRCBFNXUQJIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c15-8-12-13(10-4-2-1-3-5-10)17-18(14(12)16)11-6-7-21(19,20)9-11/h1-5,11H,6-7,9,16H2.
What are the key properties of 5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile?
5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile has a molecular weight of 302.36 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 79165359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).