methyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate

C9H13IN2O5 — CID 20978963

IUPACmethyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate
SMILESCOC(=O)c1nn(COC(O)CCO)cc1I
InChIInChI=1S/C9H13IN2O5/c1-16-9(15)8-6(10)4-12(11-8)5-17-7(14)2-3-13/h4,7,13-14H,2-3,5H2,1H3
InChIKeyCJMTVCOPKBPESZ-UHFFFAOYSA-N
MW356.12 g/mol
LogP-0.05
Rot. Bonds6

About methyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate

methyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate (PubChem CID 20978963) has the molecular formula C9H13IN2O5 and a molecular weight of 356.12 g/mol. Its IUPAC name is methyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate
PubChem CID20978963
Molecular FormulaC9H13IN2O5
Molecular Weight356.12 g/mol
Exact Mass355.99
IUPAC Namemethyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate
SMILESCOC(=O)c1nn(COC(O)CCO)cc1I
InChIInChI=1S/C9H13IN2O5/c1-16-9(15)8-6(10)4-12(11-8)5-17-7(14)2-3-13/h4,7,13-14H,2-3,5H2,1H3
InChIKeyCJMTVCOPKBPESZ-UHFFFAOYSA-N
XLogP-0.05
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate?
The IUPAC name of methyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate (CID 20978963) is methyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate is COC(=O)c1nn(COC(O)CCO)cc1I.
What is the InChIKey of methyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate?
The InChIKey is CJMTVCOPKBPESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O5/c1-16-9(15)8-6(10)4-12(11-8)5-17-7(14)2-3-13/h4,7,13-14H,2-3,5H2,1H3.
What are the key properties of methyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate?
methyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate has a molecular weight of 356.12 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-dihydroxypropoxymethyl)-4-iodopyrazole-3-carboxylate is sourced from PubChem (CID 20978963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).