(3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid

C12H16N4O2S — CID 67407979

IUPAC(3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cn(-c2ccsc2)nc1N
InChIInChI=1S/C12H16N4O2S/c1-12(2,3)16(11(17)18)9-6-15(14-10(9)13)8-4-5-19-7-8/h4-7H,1-3H3,(H2,13,14)(H,17,18)
InChIKeyFWTXLRITHBRXFI-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.80
Rot. Bonds2

About (3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid

(3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid (PubChem CID 67407979) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is (3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid.

Molecular Properties

Compound Name(3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid
PubChem CID67407979
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name(3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cn(-c2ccsc2)nc1N
InChIInChI=1S/C12H16N4O2S/c1-12(2,3)16(11(17)18)9-6-15(14-10(9)13)8-4-5-19-7-8/h4-7H,1-3H3,(H2,13,14)(H,17,18)
InChIKeyFWTXLRITHBRXFI-UHFFFAOYSA-N
XLogP2.80
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid?
The IUPAC name of (3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid (CID 67407979) is (3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid.
What is the SMILES notation for (3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid?
The canonical SMILES for (3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1cn(-c2ccsc2)nc1N.
What is the InChIKey of (3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid?
The InChIKey is FWTXLRITHBRXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-12(2,3)16(11(17)18)9-6-15(14-10(9)13)8-4-5-19-7-8/h4-7H,1-3H3,(H2,13,14)(H,17,18).
What are the key properties of (3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid?
(3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid has a molecular weight of 280.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-thiophen-3-ylpyrazol-4-yl)-tert-butylcarbamic acid is sourced from PubChem (CID 67407979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).