methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate

C14H13FN2O3 — CID 122458046

IUPACmethyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c3c2CCOC3)c(F)c1
InChIInChI=1S/C14H13FN2O3/c1-19-14(18)8-2-3-9(11(15)6-8)13-10-4-5-20-7-12(10)16-17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyCCYUIUFYUZAIFE-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.08
Rot. Bonds2

About methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate

methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate (PubChem CID 122458046) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate
PubChem CID122458046
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Namemethyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c3c2CCOC3)c(F)c1
InChIInChI=1S/C14H13FN2O3/c1-19-14(18)8-2-3-9(11(15)6-8)13-10-4-5-20-7-12(10)16-17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyCCYUIUFYUZAIFE-UHFFFAOYSA-N
XLogP2.08
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-3-fluorobenzoate
CID 122454588
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765
methyl 4-(cyclohexen-1-yl)-3-fluorobenzoate
CID 166570461
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
CID 75488399
3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 130431238
methyl 3-fluoro-4-(3-methoxyphenyl)benzoate
CID 75488340
methyl 3-fluoro-4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221034
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 141444855
3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
CID 162091971
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate?
The IUPAC name of methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate (CID 122458046) is methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate.
What is the SMILES notation for methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate?
The canonical SMILES for methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate is COC(=O)c1ccc(-c2n[nH]c3c2CCOC3)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate?
The InChIKey is CCYUIUFYUZAIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-19-14(18)8-2-3-9(11(15)6-8)13-10-4-5-20-7-12(10)16-17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17).
What are the key properties of methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate?
methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate has a molecular weight of 276.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl)benzoate is sourced from PubChem (CID 122458046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).