tert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate

C9H12N4O2 — CID 45092077

IUPACtert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1C#N
InChIInChI=1S/C9H12N4O2/c1-9(2,3)15-8(14)12-7-6(4-10)5-11-13-7/h5H,1-3H3,(H2,11,12,13,14)
InChIKeyNFSOMNDWWWLOTP-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.63
Rot. Bonds1

About tert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate

tert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate (PubChem CID 45092077) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is tert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate
PubChem CID45092077
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Nametert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1C#N
InChIInChI=1S/C9H12N4O2/c1-9(2,3)15-8(14)12-7-6(4-10)5-11-13-7/h5H,1-3H3,(H2,11,12,13,14)
InChIKeyNFSOMNDWWWLOTP-UHFFFAOYSA-N
XLogP1.63
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate?
The IUPAC name of tert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate (CID 45092077) is tert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate is CC(C)(C)OC(=O)Nc1[nH]ncc1C#N.
What is the InChIKey of tert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate?
The InChIKey is NFSOMNDWWWLOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-9(2,3)15-8(14)12-7-6(4-10)5-11-13-7/h5H,1-3H3,(H2,11,12,13,14).
What are the key properties of tert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate?
tert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate has a molecular weight of 208.22 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-cyano-1H-pyrazol-5-yl)carbamate is sourced from PubChem (CID 45092077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).