(4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

C17H20BrN3O3 — CID 66928302

IUPAC(4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2ccc(Br)cc2)cn1
InChIInChI=1S/C17H20BrN3O3/c1-13(22)4-2-3-9-21-11-16(10-19-21)20-17(23)24-12-14-5-7-15(18)8-6-14/h5-8,10-11H,2-4,9,12H2,1H3,(H,20,23)
InChIKeyGYEIQZXDPSRFOG-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.15
Rot. Bonds8

About (4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

(4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928302) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is (4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
PubChem CID66928302
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name(4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2ccc(Br)cc2)cn1
InChIInChI=1S/C17H20BrN3O3/c1-13(22)4-2-3-9-21-11-16(10-19-21)20-17(23)24-12-14-5-7-15(18)8-6-14/h5-8,10-11H,2-4,9,12H2,1H3,(H,20,23)
InChIKeyGYEIQZXDPSRFOG-UHFFFAOYSA-N
XLogP4.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66929105
(2-chloro-4-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66929108
(3,4-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928307
benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate
CID 130570425
3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
CID 66928257
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19403924
3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471227
(2,5-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928994
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19403933
4-[(S)-(4-bromophenyl)sulfinyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanamide
CID 96516886
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-3-methylpyrazol-1-yl)acetamide
CID 19403930
benzyl N-(6-oxoheptyl)carbamate
CID 58434506

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of (4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (CID 66928302) is (4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for (4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for (4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is CC(=O)CCCCn1cc(NC(=O)OCc2ccc(Br)cc2)cn1.
What is the InChIKey of (4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The InChIKey is GYEIQZXDPSRFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-13(22)4-2-3-9-21-11-16(10-19-21)20-17(23)24-12-14-5-7-15(18)8-6-14/h5-8,10-11H,2-4,9,12H2,1H3,(H,20,23).
What are the key properties of (4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
(4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate has a molecular weight of 394.27 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).