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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Related Compounds

1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine
CID 43336845
2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid
CID 164765583
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-pyridin-3-ylpyrazol-5-amine
CID 43336820
1,5-diamino-3-phenylpyrazole-4-carbonitrile
CID 174641016
5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal
CID 144847053
(3R)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164309
(3S)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164310
N-[5-[2-aminoethynyl(octyl)amino]-2-[[4-cyano-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]diazenyl]phenyl]acetamide
CID 21351255
3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine
CID 63797071
3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile
CID 63788772
5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile
CID 63788599
1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(5-methylfuran-2-yl)pyrazol-5-amine
CID 43670909

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).