2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate

C9H12N4O2 — CID 79504414

IUPAC2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate
SMILESCC(C)COC(=O)Nc1[nH]ncc1C#N
InChIInChI=1S/C9H12N4O2/c1-6(2)5-15-9(14)12-8-7(3-10)4-11-13-8/h4,6H,5H2,1-2H3,(H2,11,12,13,14)
InChIKeyKXXHEHZHVUXTFA-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.49
Rot. Bonds3

About 2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate

2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate (PubChem CID 79504414) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate
PubChem CID79504414
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate
SMILESCC(C)COC(=O)Nc1[nH]ncc1C#N
InChIInChI=1S/C9H12N4O2/c1-6(2)5-15-9(14)12-8-7(3-10)4-11-13-8/h4,6H,5H2,1-2H3,(H2,11,12,13,14)
InChIKeyKXXHEHZHVUXTFA-UHFFFAOYSA-N
XLogP1.49
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate?
The IUPAC name of 2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate (CID 79504414) is 2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate.
What is the SMILES notation for 2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate?
The canonical SMILES for 2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate is CC(C)COC(=O)Nc1[nH]ncc1C#N.
What is the InChIKey of 2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate?
The InChIKey is KXXHEHZHVUXTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-6(2)5-15-9(14)12-8-7(3-10)4-11-13-8/h4,6H,5H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate?
2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate has a molecular weight of 208.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(4-cyano-1H-pyrazol-5-yl)carbamate is sourced from PubChem (CID 79504414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).