tert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid

C12H18N4O2 — CID 66959040

IUPACtert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid
SMILESCCCn1nc(C#N)cc1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18N4O2/c1-5-6-15-10(7-9(8-13)14-15)16(11(17)18)12(2,3)4/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyASTLDKHKXUQANG-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid

tert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid (PubChem CID 66959040) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid
PubChem CID66959040
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Nametert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid
SMILESCCCn1nc(C#N)cc1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18N4O2/c1-5-6-15-10(7-9(8-13)14-15)16(11(17)18)12(2,3)4/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyASTLDKHKXUQANG-UHFFFAOYSA-N
XLogP2.45
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid?
The IUPAC name of tert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid (CID 66959040) is tert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid.
What is the SMILES notation for tert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid?
The canonical SMILES for tert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid is CCCn1nc(C#N)cc1N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid?
The InChIKey is ASTLDKHKXUQANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-5-6-15-10(7-9(8-13)14-15)16(11(17)18)12(2,3)4/h7H,5-6H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid?
tert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid has a molecular weight of 250.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3-cyano-1-propylpyrazol-5-yl)carbamic acid is sourced from PubChem (CID 66959040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).