[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate

C19H16ClFN4O3 — CID 18166851

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc(-n2cccn2)nc1
InChIInChI=1S/C19H16ClFN4O3/c1-24(11-14-15(20)4-2-5-16(14)21)18(26)12-28-19(27)13-6-7-17(22-10-13)25-9-3-8-23-25/h2-10H,11-12H2,1H3
InChIKeyVRSINRLMLVDVPX-UHFFFAOYSA-N
MW402.81 g/mol
LogP2.88
Rot. Bonds6

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate (PubChem CID 18166851) has the molecular formula C19H16ClFN4O3 and a molecular weight of 402.81 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
PubChem CID18166851
Molecular FormulaC19H16ClFN4O3
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc(-n2cccn2)nc1
InChIInChI=1S/C19H16ClFN4O3/c1-24(11-14-15(20)4-2-5-16(14)21)18(26)12-28-19(27)13-6-7-17(22-10-13)25-9-3-8-23-25/h2-10H,11-12H2,1H3
InChIKeyVRSINRLMLVDVPX-UHFFFAOYSA-N
XLogP2.88
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate (CID 18166851) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate is CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc(-n2cccn2)nc1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
The InChIKey is VRSINRLMLVDVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3/c1-24(11-14-15(20)4-2-5-16(14)21)18(26)12-28-19(27)13-6-7-17(22-10-13)25-9-3-8-23-25/h2-10H,11-12H2,1H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate has a molecular weight of 402.81 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 18166851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).