methyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate

C12H11ClFN3O2 — CID 22013570

IUPACmethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(C)c(-c2ncc(Cl)cc2F)nn1C
InChIInChI=1S/C12H11ClFN3O2/c1-6-9(10-8(14)4-7(13)5-15-10)16-17(2)11(6)12(18)19-3/h4-5H,1-3H3
InChIKeyGEHNFFMFUMUGOW-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.37
Rot. Bonds2

About methyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate

methyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate (PubChem CID 22013570) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is methyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate
PubChem CID22013570
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Namemethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(C)c(-c2ncc(Cl)cc2F)nn1C
InChIInChI=1S/C12H11ClFN3O2/c1-6-9(10-8(14)4-7(13)5-15-10)16-17(2)11(6)12(18)19-3/h4-5H,1-3H3
InChIKeyGEHNFFMFUMUGOW-UHFFFAOYSA-N
XLogP2.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 156770112
2,2,2-Trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164616135
Ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate
CID 172639005
Methyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164610883
2-Fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164613646
Propyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164616632
Ethyl 2-(1-ethylpyrazol-3-yl)pyridine-4-carboxylate
CID 164620802
2,2-Difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164625101
Ethyl 1-[(6-chloropyridin-3-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxylate
CID 139071141
methyl 1-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carboxylate
CID 82634158
Ethyl 2-(2-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164612525
Ethyl 2-methyl-6-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164614376

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate (CID 22013570) is methyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate is COC(=O)c1c(C)c(-c2ncc(Cl)cc2F)nn1C.
What is the InChIKey of methyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate?
The InChIKey is GEHNFFMFUMUGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c1-6-9(10-8(14)4-7(13)5-15-10)16-17(2)11(6)12(18)19-3/h4-5H,1-3H3.
What are the key properties of methyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate?
methyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate has a molecular weight of 283.69 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 22013570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).