1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride

C20H18ClFN2O3 — CID 86688729

IUPAC1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride
SMILESCOc1ccc(COc2ccc(Cl)cc2Cn2nc(C(=O)F)cc2C)cc1
InChIInChI=1S/C20H18ClFN2O3/c1-13-9-18(20(22)25)23-24(13)11-15-10-16(21)5-8-19(15)27-12-14-3-6-17(26-2)7-4-14/h3-10H,11-12H2,1-2H3
InChIKeyBWOGSKHJWZHILK-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.59
Rot. Bonds7

About 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride

1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride (PubChem CID 86688729) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride.

Molecular Properties

Compound Name1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride
PubChem CID86688729
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride
SMILESCOc1ccc(COc2ccc(Cl)cc2Cn2nc(C(=O)F)cc2C)cc1
InChIInChI=1S/C20H18ClFN2O3/c1-13-9-18(20(22)25)23-24(13)11-15-10-16(21)5-8-19(15)27-12-14-3-6-17(26-2)7-4-14/h3-10H,11-12H2,1-2H3
InChIKeyBWOGSKHJWZHILK-UHFFFAOYSA-N
XLogP4.59
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride?
The IUPAC name of 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride (CID 86688729) is 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride.
What is the SMILES notation for 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride?
The canonical SMILES for 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride is COc1ccc(COc2ccc(Cl)cc2Cn2nc(C(=O)F)cc2C)cc1.
What is the InChIKey of 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride?
The InChIKey is BWOGSKHJWZHILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-13-9-18(20(22)25)23-24(13)11-15-10-16(21)5-8-19(15)27-12-14-3-6-17(26-2)7-4-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride?
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride has a molecular weight of 388.83 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carbonyl fluoride is sourced from PubChem (CID 86688729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).