(2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C18H16ClN3O5 — CID 55458359

IUPAC(2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl
InChIInChI=1S/C18H16ClN3O5/c1-10-8-11(2)22(21-10)14-5-4-13(19)15(20-14)17(23)27-9-12-6-7-26-16(12)18(24)25-3/h4-8H,9H2,1-3H3
InChIKeyBTSJYVKBBHRWTG-UHFFFAOYSA-N
MW389.80 g/mol
LogP3.27
Rot. Bonds5

About (2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

(2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55458359) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is (2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55458359
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC Name(2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl
InChIInChI=1S/C18H16ClN3O5/c1-10-8-11(2)22(21-10)14-5-4-13(19)15(20-14)17(23)27-9-12-6-7-26-16(12)18(24)25-3/h4-8H,9H2,1-3H3
InChIKeyBTSJYVKBBHRWTG-UHFFFAOYSA-N
XLogP3.27
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2,3-difluorophenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55443612
(3-methylphenyl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305390
[2-(diethylamino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305342
(3,3-dimethyl-2-oxobutyl) 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305470
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55530063
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55551681
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305332
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305321
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305347
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55469806
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305571
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305175

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of (2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55458359) is (2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for (2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for (2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is COC(=O)c1occc1COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl.
What is the InChIKey of (2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is BTSJYVKBBHRWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5/c1-10-8-11(2)22(21-10)14-5-4-13(19)15(20-14)17(23)27-9-12-6-7-26-16(12)18(24)25-3/h4-8H,9H2,1-3H3.
What are the key properties of (2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
(2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 389.80 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonylfuran-3-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55458359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).