[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid

C19H16BrF2N3O3 — CID 68910330

IUPAC[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid
SMILESCc1cc(NC(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C19H16BrF2N3O3/c1-11-6-18(23-19(26)27)24-25(11)9-13-7-14(20)3-5-17(13)28-10-12-2-4-15(21)8-16(12)22/h2-8H,9-10H2,1H3,(H,23,24)(H,26,27)
InChIKeyIBFXKYAIEOQZRE-UHFFFAOYSA-N
MW452.26 g/mol
LogP4.95
Rot. Bonds6

About [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid

[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid (PubChem CID 68910330) has the molecular formula C19H16BrF2N3O3 and a molecular weight of 452.26 g/mol. Its IUPAC name is [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid
PubChem CID68910330
Molecular FormulaC19H16BrF2N3O3
Molecular Weight452.26 g/mol
Exact Mass451.03
IUPAC Name[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid
SMILESCc1cc(NC(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C19H16BrF2N3O3/c1-11-6-18(23-19(26)27)24-25(11)9-13-7-14(20)3-5-17(13)28-10-12-2-4-15(21)8-16(12)22/h2-8H,9-10H2,1H3,(H,23,24)(H,26,27)
InChIKeyIBFXKYAIEOQZRE-UHFFFAOYSA-N
XLogP4.95
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 143316502
4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19345449
[1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
CID 69143642
1-[[5-bromo-2-[(3-bromophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11271578
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]propan-2-amine
CID 62196738
1-[[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257347
1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11269978
4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol
CID 142835104
5-bromo-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(difluoromethoxy)benzamide
CID 19337211
ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride
CID 68910067

Frequently Asked Questions

What is the IUPAC name of [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid?
The IUPAC name of [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid (CID 68910330) is [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid.
What is the SMILES notation for [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid?
The canonical SMILES for [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid is Cc1cc(NC(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid?
The InChIKey is IBFXKYAIEOQZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N3O3/c1-11-6-18(23-19(26)27)24-25(11)9-13-7-14(20)3-5-17(13)28-10-12-2-4-15(21)8-16(12)22/h2-8H,9-10H2,1H3,(H,23,24)(H,26,27).
What are the key properties of [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid?
[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid has a molecular weight of 452.26 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid is sourced from PubChem (CID 68910330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).