3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile

C12H16ClN3O2S — CID 63788772

IUPAC3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile
SMILESCC(C)(C)c1nn(C2CCS(=O)(=O)C2)c(Cl)c1C#N
InChIInChI=1S/C12H16ClN3O2S/c1-12(2,3)10-9(6-14)11(13)16(15-10)8-4-5-19(17,18)7-8/h8H,4-5,7H2,1-3H3
InChIKeyPIXFBPZFQWWFFX-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.07
Rot. Bonds1

About 3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile

3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile (PubChem CID 63788772) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile
PubChem CID63788772
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile
SMILESCC(C)(C)c1nn(C2CCS(=O)(=O)C2)c(Cl)c1C#N
InChIInChI=1S/C12H16ClN3O2S/c1-12(2,3)10-9(6-14)11(13)16(15-10)8-4-5-19(17,18)7-8/h8H,4-5,7H2,1-3H3
InChIKeyPIXFBPZFQWWFFX-UHFFFAOYSA-N
XLogP2.07
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile
CID 63788599
3-[5-chloro-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 66021959
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide
CID 43531676
1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-2-oxopyridine-3-carbonitrile
CID 82122801
5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile
CID 79165359
5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid
CID 43145623
3-(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)thiolane 1,1-dioxide
CID 63384279
3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 55062497
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
CID 97028513
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 23351977

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile?
The IUPAC name of 3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile (CID 63788772) is 3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile is CC(C)(C)c1nn(C2CCS(=O)(=O)C2)c(Cl)c1C#N.
What is the InChIKey of 3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile?
The InChIKey is PIXFBPZFQWWFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-12(2,3)10-9(6-14)11(13)16(15-10)8-4-5-19(17,18)7-8/h8H,4-5,7H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile?
3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile has a molecular weight of 301.80 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 63788772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).