1-(thian-4-yl)pyrazole-4-carbonitrile

C9H11N3S — CID 84733123

IUPAC1-(thian-4-yl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CCSCC2)c1
InChIInChI=1S/C9H11N3S/c10-5-8-6-11-12(7-8)9-1-3-13-4-2-9/h6-7,9H,1-4H2
InChIKeyPYOZQEBWNRICST-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.82
Rot. Bonds1

About 1-(thian-4-yl)pyrazole-4-carbonitrile

1-(thian-4-yl)pyrazole-4-carbonitrile (PubChem CID 84733123) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 1-(thian-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(thian-4-yl)pyrazole-4-carbonitrile
PubChem CID84733123
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name1-(thian-4-yl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CCSCC2)c1
InChIInChI=1S/C9H11N3S/c10-5-8-6-11-12(7-8)9-1-3-13-4-2-9/h6-7,9H,1-4H2
InChIKeyPYOZQEBWNRICST-UHFFFAOYSA-N
XLogP1.82
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclobutylpyrazole-4-carbonitrile
CID 105429045
1-(1-tert-butylpiperidin-3-yl)pyrazole-4-carbonitrile
CID 105491775
3-[3-(4-cyanopyrazol-1-yl)pyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 126947642
1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900794
1-[1-(pyrimidin-2-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900704
1-[1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazole-4-carbonitrile
CID 126947667
1-[1-(1,2,4-oxadiazol-5-ylmethyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900714
1-[1-(1,2,4-oxadiazol-5-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carbonitrile
CID 126947766
3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile
CID 172990998
1-[1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carbonitrile
CID 126947750
1-[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]pyrazole-4-carbonitrile
CID 126947717
1-[1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900756

Frequently Asked Questions

What is the IUPAC name of 1-(thian-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(thian-4-yl)pyrazole-4-carbonitrile (CID 84733123) is 1-(thian-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(thian-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(thian-4-yl)pyrazole-4-carbonitrile is N#Cc1cnn(C2CCSCC2)c1.
What is the InChIKey of 1-(thian-4-yl)pyrazole-4-carbonitrile?
The InChIKey is PYOZQEBWNRICST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c10-5-8-6-11-12(7-8)9-1-3-13-4-2-9/h6-7,9H,1-4H2.
What are the key properties of 1-(thian-4-yl)pyrazole-4-carbonitrile?
1-(thian-4-yl)pyrazole-4-carbonitrile has a molecular weight of 193.27 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 84733123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).