methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate

C10H16N2O4 — CID 178053376

IUPACmethyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1CCC(O)OC
InChIInChI=1S/C10H16N2O4/c1-12-6-7(4-5-8(13)15-2)9(11-12)10(14)16-3/h6,8,13H,4-5H2,1-3H3
InChIKeyMQZZRPRHOCERAT-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.10
Rot. Bonds5

About methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate

methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate (PubChem CID 178053376) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate
PubChem CID178053376
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Namemethyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1CCC(O)OC
InChIInChI=1S/C10H16N2O4/c1-12-6-7(4-5-8(13)15-2)9(11-12)10(14)16-3/h6,8,13H,4-5H2,1-3H3
InChIKeyMQZZRPRHOCERAT-UHFFFAOYSA-N
XLogP0.10
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate (CID 178053376) is methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1CCC(O)OC.
What is the InChIKey of methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate?
The InChIKey is MQZZRPRHOCERAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-12-6-7(4-5-8(13)15-2)9(11-12)10(14)16-3/h6,8,13H,4-5H2,1-3H3.
What are the key properties of methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate?
methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 178053376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).