methyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate

C13H14FN3O3 — CID 121366257

IUPACmethyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)cnn1Cc1ccc(F)nc1
InChIInChI=1S/C13H14FN3O3/c1-19-8-11-10(13(18)20-2)6-16-17(11)7-9-3-4-12(14)15-5-9/h3-6H,7-8H2,1-2H3
InChIKeySKMQYTNATMZGJB-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.40
Rot. Bonds5

About methyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate

methyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate (PubChem CID 121366257) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is methyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate
PubChem CID121366257
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Namemethyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)cnn1Cc1ccc(F)nc1
InChIInChI=1S/C13H14FN3O3/c1-19-8-11-10(13(18)20-2)6-16-17(11)7-9-3-4-12(14)15-5-9/h3-6H,7-8H2,1-2H3
InChIKeySKMQYTNATMZGJB-UHFFFAOYSA-N
XLogP1.40
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate (CID 121366257) is methyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate is COCc1c(C(=O)OC)cnn1Cc1ccc(F)nc1.
What is the InChIKey of methyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate?
The InChIKey is SKMQYTNATMZGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-19-8-11-10(13(18)20-2)6-16-17(11)7-9-3-4-12(14)15-5-9/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate?
methyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate has a molecular weight of 279.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6-fluoro-3-pyridinyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 121366257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).