2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate

C9H14N2O3 — CID 174379093

IUPAC2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate
SMILESCOCc1cc(C(C)COC=O)n[nH]1
InChIInChI=1S/C9H14N2O3/c1-7(4-14-6-12)9-3-8(5-13-2)10-11-9/h3,6-7H,4-5H2,1-2H3,(H,10,11)
InChIKeyNGNKXFXOZWVOCK-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.83
Rot. Bonds6

About 2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate

2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate (PubChem CID 174379093) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate.

Molecular Properties

Compound Name2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate
PubChem CID174379093
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate
SMILESCOCc1cc(C(C)COC=O)n[nH]1
InChIInChI=1S/C9H14N2O3/c1-7(4-14-6-12)9-3-8(5-13-2)10-11-9/h3,6-7H,4-5H2,1-2H3,(H,10,11)
InChIKeyNGNKXFXOZWVOCK-UHFFFAOYSA-N
XLogP0.83
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate?
The IUPAC name of 2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate (CID 174379093) is 2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate.
What is the SMILES notation for 2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate?
The canonical SMILES for 2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate is COCc1cc(C(C)COC=O)n[nH]1.
What is the InChIKey of 2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate?
The InChIKey is NGNKXFXOZWVOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-7(4-14-6-12)9-3-8(5-13-2)10-11-9/h3,6-7H,4-5H2,1-2H3,(H,10,11).
What are the key properties of 2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate?
2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate has a molecular weight of 198.22 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methoxymethyl)-1H-pyrazol-3-yl]propyl formate is sourced from PubChem (CID 174379093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).