[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

C20H18ClN3O3 — CID 46428022

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OC(C)C(=O)c3ccc(Cl)cc3)cn2)n1
InChIInChI=1S/C20H18ClN3O3/c1-12-10-13(2)24(23-12)18-9-6-16(11-22-18)20(26)27-14(3)19(25)15-4-7-17(21)8-5-15/h4-11,14H,1-3H3
InChIKeyOTXWKCHOOWWYSX-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.97
Rot. Bonds5

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 46428022) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID46428022
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OC(C)C(=O)c3ccc(Cl)cc3)cn2)n1
InChIInChI=1S/C20H18ClN3O3/c1-12-10-13(2)24(23-12)18-9-6-16(11-22-18)20(26)27-14(3)19(25)15-4-7-17(21)8-5-15/h4-11,14H,1-3H3
InChIKeyOTXWKCHOOWWYSX-UHFFFAOYSA-N
XLogP3.97
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644847
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704026
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644639
(2,4-dichlorophenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55667631
[1-(benzylamino)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46459431
(2-oxo-2-propan-2-yloxyethyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704824
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305206
(3-chlorophenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428242
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644929
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644643
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459441
butyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55703799

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 46428022) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(C(=O)OC(C)C(=O)c3ccc(Cl)cc3)cn2)n1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is OTXWKCHOOWWYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-12-10-13(2)24(23-12)18-9-6-16(11-22-18)20(26)27-14(3)19(25)15-4-7-17(21)8-5-15/h4-11,14H,1-3H3.
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 383.84 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 46428022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).