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

C16H20N4O4 — CID 118306520

IUPACmethyl 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)NCCCn1nc(C(=O)OC)c(C)c1-c1ccccn1
InChIInChI=1S/C16H20N4O4/c1-11-13(15(21)23-2)19-20(10-6-9-18-16(22)24-3)14(11)12-7-4-5-8-17-12/h4-5,7-8H,6,9-10H2,1-3H3,(H,18,22)
InChIKeyGFKNPMBINMBNPX-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.79
Rot. Bonds6

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

methyl 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 118306520) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID118306520
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Namemethyl 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)NCCCn1nc(C(=O)OC)c(C)c1-c1ccccn1
InChIInChI=1S/C16H20N4O4/c1-11-13(15(21)23-2)19-20(10-6-9-18-16(22)24-3)14(11)12-7-4-5-8-17-12/h4-5,7-8H,6,9-10H2,1-3H3,(H,18,22)
InChIKeyGFKNPMBINMBNPX-UHFFFAOYSA-N
XLogP1.79
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.79
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 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate (CID 118306520) is methyl 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate is COC(=O)NCCCn1nc(C(=O)OC)c(C)c1-c1ccccn1.
What is the InChIKey of methyl 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is GFKNPMBINMBNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-11-13(15(21)23-2)19-20(10-6-9-18-16(22)24-3)14(11)12-7-4-5-8-17-12/h4-5,7-8H,6,9-10H2,1-3H3,(H,18,22).
What are the key properties of methyl 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate?
methyl 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(methoxycarbonylamino)propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 118306520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).