[1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate

C19H16F2N2O4 — CID 69143642

IUPAC[1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)nn1Cc1cc(F)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H16F2N2O4/c1-12-8-18(27-19(24)25)22-23(12)10-14-9-16(21)6-7-17(14)26-11-13-2-4-15(20)5-3-13/h2-9H,10-11H2,1H3,(H,24,25)
InChIKeyCSCYNBKGJWKVSF-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.15
Rot. Bonds6

About [1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate

[1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate (PubChem CID 69143642) has the molecular formula C19H16F2N2O4 and a molecular weight of 374.34 g/mol. Its IUPAC name is [1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
PubChem CID69143642
Molecular FormulaC19H16F2N2O4
Molecular Weight374.34 g/mol
Exact Mass374.11
IUPAC Name[1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)nn1Cc1cc(F)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H16F2N2O4/c1-12-8-18(27-19(24)25)22-23(12)10-14-9-16(21)6-7-17(14)26-11-13-2-4-15(20)5-3-13/h2-9H,10-11H2,1H3,(H,24,25)
InChIKeyCSCYNBKGJWKVSF-UHFFFAOYSA-N
XLogP4.15
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257347
[1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
CID 69142055
[5-methyl-1-(pyrimidin-2-ylmethyl)pyrazol-3-yl] hydrogen carbonate
CID 118976137
1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
N-[1-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-2-pyridin-2-ylacetamide
CID 11963181
[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid
CID 68910330
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
2-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051629
4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19345449
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345604
[5-fluoro-2-[(4-methylphenyl)methoxy]phenyl]methanol
CID 107698416
2-(bromomethyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 89437019

Frequently Asked Questions

What is the IUPAC name of [1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The IUPAC name of [1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate (CID 69143642) is [1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate is Cc1cc(OC(=O)O)nn1Cc1cc(F)ccc1OCc1ccc(F)cc1.
What is the InChIKey of [1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The InChIKey is CSCYNBKGJWKVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O4/c1-12-8-18(27-19(24)25)22-23(12)10-14-9-16(21)6-7-17(14)26-11-13-2-4-15(20)5-3-13/h2-9H,10-11H2,1H3,(H,24,25).
What are the key properties of [1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
[1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate has a molecular weight of 374.34 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate is sourced from PubChem (CID 69143642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).