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

C17H18ClFN4O2 — CID 118614943

IUPACmethyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C2=C(C)CCN(c3ncccc3F)C2)c1Cl
InChIInChI=1S/C17H18ClFN4O2/c1-10-6-8-23(16-12(19)5-4-7-20-16)9-11(10)15-13(18)14(17(24)25-3)21-22(15)2/h4-5,7H,6,8-9H2,1-3H3
InChIKeyUCDBKEPLJTXDSH-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.08
Rot. Bonds3

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

methyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate (PubChem CID 118614943) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is methyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate
PubChem CID118614943
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Namemethyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C2=C(C)CCN(c3ncccc3F)C2)c1Cl
InChIInChI=1S/C17H18ClFN4O2/c1-10-6-8-23(16-12(19)5-4-7-20-16)9-11(10)15-13(18)14(17(24)25-3)21-22(15)2/h4-5,7H,6,8-9H2,1-3H3
InChIKeyUCDBKEPLJTXDSH-UHFFFAOYSA-N
XLogP3.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Methyl 3-(chloromethyl)-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylate
CID 49850068
methyl 3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-2-carboxylate
CID 2028601
Methyl 1-(3-chloropyridin-2-yl)-3-(hydroxymethyl)-1H-pyrazole-5-carboxylate
CID 53235501
Ethyl 5-bromo-2-(3-chloro-pyridin-2-yl)-2h-pyrazole-3-carboxylic acid ethyl ester
CID 129733189
(1-Benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate
CID 71887778
[(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate
CID 97236826
Ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate
CID 99834827
Ethyl 1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 22172778
ethyl 1-(5-fluoropyridin-2-yl)-1H-pyrazole-3-carboxylate
CID 57576801
methyl 1-(3-chloropyridin-2-yl)-3-{[5-(trifluoromethyl)pyridin-2-yl]amino}-1H-pyrazole-5-carboxylate
CID 66587467
methyl 1-(3-chloropyridin-2-yl)-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxylate
CID 66587532
ethyl 1-(3-chloropyridin-2-yl)-3-{[5-(trifluoromethyl)-2H-tetrazol-2-yl]acetyl}-1H-pyrazole-5-carboxylate
CID 66587559

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate (CID 118614943) is methyl 4-chloro-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 methyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)c(C2=C(C)CCN(c3ncccc3F)C2)c1Cl.
What is the InChIKey of methyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate?
The InChIKey is UCDBKEPLJTXDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2/c1-10-6-8-23(16-12(19)5-4-7-20-16)9-11(10)15-13(18)14(17(24)25-3)21-22(15)2/h4-5,7H,6,8-9H2,1-3H3.
What are the key properties of methyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate?
methyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate has a molecular weight of 364.81 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 118614943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).