methyl 4-methyl-1H-pyrazole-5-carboxylate

C6H8N2O2 — CID 3467807

IUPACmethyl 4-methyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1C
InChIInChI=1S/C6H8N2O2/c1-4-3-7-8-5(4)6(9)10-2/h3H,1-2H3,(H,7,8)
InChIKeyIFXPRADXZJOPEQ-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.50
Rot. Bonds1

About methyl 4-methyl-1H-pyrazole-5-carboxylate

methyl 4-methyl-1H-pyrazole-5-carboxylate (PubChem CID 3467807) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is methyl 4-methyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1H-pyrazole-5-carboxylate
PubChem CID3467807
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Namemethyl 4-methyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1C
InChIInChI=1S/C6H8N2O2/c1-4-3-7-8-5(4)6(9)10-2/h3H,1-2H3,(H,7,8)
InChIKeyIFXPRADXZJOPEQ-UHFFFAOYSA-N
XLogP0.50
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-1H-pyrazole-5-carboxylate (CID 3467807) is methyl 4-methyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1C.
What is the InChIKey of methyl 4-methyl-1H-pyrazole-5-carboxylate?
The InChIKey is IFXPRADXZJOPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-4-3-7-8-5(4)6(9)10-2/h3H,1-2H3,(H,7,8).
What are the key properties of methyl 4-methyl-1H-pyrazole-5-carboxylate?
methyl 4-methyl-1H-pyrazole-5-carboxylate has a molecular weight of 140.14 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 3467807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).