2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate

C10H16N2O2 — CID 176935377

IUPAC2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
SMILESCc1[nH]nc(C(=O)OCC(C)C)c1C
InChIInChI=1S/C10H16N2O2/c1-6(2)5-14-10(13)9-7(3)8(4)11-12-9/h6H,5H2,1-4H3,(H,11,12)
InChIKeyHIEVKDILGUDMBC-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.84
Rot. Bonds3

About 2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate

2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate (PubChem CID 176935377) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
PubChem CID176935377
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
SMILESCc1[nH]nc(C(=O)OCC(C)C)c1C
InChIInChI=1S/C10H16N2O2/c1-6(2)5-14-10(13)9-7(3)8(4)11-12-9/h6H,5H2,1-4H3,(H,11,12)
InChIKeyHIEVKDILGUDMBC-UHFFFAOYSA-N
XLogP1.84
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate?
The IUPAC name of 2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate (CID 176935377) is 2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for 2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate is Cc1[nH]nc(C(=O)OCC(C)C)c1C.
What is the InChIKey of 2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate?
The InChIKey is HIEVKDILGUDMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-6(2)5-14-10(13)9-7(3)8(4)11-12-9/h6H,5H2,1-4H3,(H,11,12).
What are the key properties of 2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate?
2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 176935377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).