[cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid

C12H12N4O2S — CID 70399497

IUPAC[cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid
SMILESCc1cc(N(C(=O)O)C(C#N)c2cccs2)n(C)n1
InChIInChI=1S/C12H12N4O2S/c1-8-6-11(15(2)14-8)16(12(17)18)9(7-13)10-4-3-5-19-10/h3-6,9H,1-2H3,(H,17,18)
InChIKeyBUBFGZUMIZHRMF-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.54
Rot. Bonds3

About [cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid

[cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid (PubChem CID 70399497) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is [cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid.

Molecular Properties

Compound Name[cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid
PubChem CID70399497
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name[cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid
SMILESCc1cc(N(C(=O)O)C(C#N)c2cccs2)n(C)n1
InChIInChI=1S/C12H12N4O2S/c1-8-6-11(15(2)14-8)16(12(17)18)9(7-13)10-4-3-5-19-10/h3-6,9H,1-2H3,(H,17,18)
InChIKeyBUBFGZUMIZHRMF-UHFFFAOYSA-N
XLogP2.54
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid?
The IUPAC name of [cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid (CID 70399497) is [cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid.
What is the SMILES notation for [cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid?
The canonical SMILES for [cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid is Cc1cc(N(C(=O)O)C(C#N)c2cccs2)n(C)n1.
What is the InChIKey of [cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid?
The InChIKey is BUBFGZUMIZHRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-8-6-11(15(2)14-8)16(12(17)18)9(7-13)10-4-3-5-19-10/h3-6,9H,1-2H3,(H,17,18).
What are the key properties of [cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid?
[cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid has a molecular weight of 276.32 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(thiophen-2-yl)methyl]-(2,5-dimethylpyrazol-3-yl)carbamic acid is sourced from PubChem (CID 70399497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).