methyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate

C15H17FN4O4 — CID 118306586

IUPACmethyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)NCCCn1nc(C(=O)OC)c(F)c1-c1ccccn1
InChIInChI=1S/C15H17FN4O4/c1-23-14(21)12-11(16)13(10-6-3-4-7-17-10)20(19-12)9-5-8-18-15(22)24-2/h3-4,6-7H,5,8-9H2,1-2H3,(H,18,22)
InChIKeyKBDFXFJBUBWVBM-UHFFFAOYSA-N
MW336.32 g/mol
LogP1.62
Rot. Bonds6

About methyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate

methyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 118306586) has the molecular formula C15H17FN4O4 and a molecular weight of 336.32 g/mol. Its IUPAC name is methyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID118306586
Molecular FormulaC15H17FN4O4
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Namemethyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)NCCCn1nc(C(=O)OC)c(F)c1-c1ccccn1
InChIInChI=1S/C15H17FN4O4/c1-23-14(21)12-11(16)13(10-6-3-4-7-17-10)20(19-12)9-5-8-18-15(22)24-2/h3-4,6-7H,5,8-9H2,1-2H3,(H,18,22)
InChIKeyKBDFXFJBUBWVBM-UHFFFAOYSA-N
XLogP1.62
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate (CID 118306586) is methyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate is COC(=O)NCCCn1nc(C(=O)OC)c(F)c1-c1ccccn1.
What is the InChIKey of methyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is KBDFXFJBUBWVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O4/c1-23-14(21)12-11(16)13(10-6-3-4-7-17-10)20(19-12)9-5-8-18-15(22)24-2/h3-4,6-7H,5,8-9H2,1-2H3,(H,18,22).
What are the key properties of methyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate?
methyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 336.32 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-1-[3-(methoxycarbonylamino)propyl]-5-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 118306586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).