ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate

C18H21FN4O2 — CID 118614837

IUPACethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2=C(C)CCN(c3ncccc3F)C2)n(C)n1
InChIInChI=1S/C18H21FN4O2/c1-4-25-18(24)15-10-16(22(3)21-15)13-11-23(9-7-12(13)2)17-14(19)6-5-8-20-17/h5-6,8,10H,4,7,9,11H2,1-3H3
InChIKeySBPZWNHORWWJIB-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.81
Rot. Bonds4

About ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate

ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate (PubChem CID 118614837) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate
PubChem CID118614837
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Nameethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2=C(C)CCN(c3ncccc3F)C2)n(C)n1
InChIInChI=1S/C18H21FN4O2/c1-4-25-18(24)15-10-16(22(3)21-15)13-11-23(9-7-12(13)2)17-14(19)6-5-8-20-17/h5-6,8,10H,4,7,9,11H2,1-3H3
InChIKeySBPZWNHORWWJIB-UHFFFAOYSA-N
XLogP2.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate (CID 118614837) is ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C2=C(C)CCN(c3ncccc3F)C2)n(C)n1.
What is the InChIKey of ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate?
The InChIKey is SBPZWNHORWWJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-4-25-18(24)15-10-16(22(3)21-15)13-11-23(9-7-12(13)2)17-14(19)6-5-8-20-17/h5-6,8,10H,4,7,9,11H2,1-3H3.
What are the key properties of ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate?
ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 118614837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).