4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile

C7H11N3 — CID 13098636

IUPAC4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile
SMILESCC1C(C#N)=NNC1(C)C
InChIInChI=1S/C7H11N3/c1-5-6(4-8)9-10-7(5,2)3/h5,10H,1-3H3
InChIKeyUXRGPUPDMNYLMP-UHFFFAOYSA-N
MW137.19 g/mol
LogP0.88
Rot. Bonds

About 4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile

4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile (PubChem CID 13098636) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is 4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile.

Molecular Properties

Compound Name4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile
PubChem CID13098636
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile
SMILESCC1C(C#N)=NNC1(C)C
InChIInChI=1S/C7H11N3/c1-5-6(4-8)9-10-7(5,2)3/h5,10H,1-3H3
InChIKeyUXRGPUPDMNYLMP-UHFFFAOYSA-N
XLogP0.88
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile?
The IUPAC name of 4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile (CID 13098636) is 4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile.
What is the SMILES notation for 4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile?
The canonical SMILES for 4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile is CC1C(C#N)=NNC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile?
The InChIKey is UXRGPUPDMNYLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3/c1-5-6(4-8)9-10-7(5,2)3/h5,10H,1-3H3.
What are the key properties of 4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile?
4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile has a molecular weight of 137.19 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1,4-dihydropyrazole-3-carbonitrile is sourced from PubChem (CID 13098636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).