phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate

C20H20BrN3O4 — CID 140947553

IUPACphenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate
SMILESCC(O)C(C)Oc1nn(-c2ccccc2)c(NC(=O)Oc2ccccc2)c1Br
InChIInChI=1S/C20H20BrN3O4/c1-13(25)14(2)27-19-17(21)18(24(23-19)15-9-5-3-6-10-15)22-20(26)28-16-11-7-4-8-12-16/h3-14,25H,1-2H3,(H,22,26)
InChIKeyZJGCSZYMEVRGRW-UHFFFAOYSA-N
MW446.30 g/mol
LogP4.39
Rot. Bonds6

About phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate

phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate (PubChem CID 140947553) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate
PubChem CID140947553
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Namephenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate
SMILESCC(O)C(C)Oc1nn(-c2ccccc2)c(NC(=O)Oc2ccccc2)c1Br
InChIInChI=1S/C20H20BrN3O4/c1-13(25)14(2)27-19-17(21)18(24(23-19)15-9-5-3-6-10-15)22-20(26)28-16-11-7-4-8-12-16/h3-14,25H,1-2H3,(H,22,26)
InChIKeyZJGCSZYMEVRGRW-UHFFFAOYSA-N
XLogP4.39
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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phenyl N-(3-ethoxy-4-fluoro-1-phenylpyrazol-5-yl)carbamate
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phenyl N-[3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]carbamate
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phenyl N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamate
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phenyl N-(1-propan-2-ylpyrazol-3-yl)carbamate
CID 59394412
phenyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate
CID 66833971
phenyl N-(1-phenylpyrazol-3-yl)carbamate
CID 110472459
phenyl N-[[4-methyl-3-(methylcarbamoyl)-1-phenylpyrazol-5-yl]amino]carbamate
CID 174766296
[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 71041411

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate?
The IUPAC name of phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate (CID 140947553) is phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate.
What is the SMILES notation for phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate?
The canonical SMILES for phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate is CC(O)C(C)Oc1nn(-c2ccccc2)c(NC(=O)Oc2ccccc2)c1Br.
What is the InChIKey of phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate?
The InChIKey is ZJGCSZYMEVRGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-13(25)14(2)27-19-17(21)18(24(23-19)15-9-5-3-6-10-15)22-20(26)28-16-11-7-4-8-12-16/h3-14,25H,1-2H3,(H,22,26).
What are the key properties of phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate?
phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate has a molecular weight of 446.30 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-bromo-3-(3-hydroxybutan-2-yloxy)-1-phenylpyrazol-5-yl]carbamate is sourced from PubChem (CID 140947553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).