N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide

C17H18BrN3O — CID 47047221

IUPACN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1ccnn1Cc1cccc(Br)c1)C1CC=CCC1
InChIInChI=1S/C17H18BrN3O/c18-15-8-4-5-13(11-15)12-21-16(9-10-19-21)20-17(22)14-6-2-1-3-7-14/h1-2,4-5,8-11,14H,3,6-7,12H2,(H,20,22)
InChIKeyXJIUBSORHXMLRZ-UHFFFAOYSA-N
MW360.26 g/mol
LogP3.99
Rot. Bonds4

About N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide

N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 47047221) has the molecular formula C17H18BrN3O and a molecular weight of 360.26 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide
PubChem CID47047221
Molecular FormulaC17H18BrN3O
Molecular Weight360.26 g/mol
Exact Mass359.06
IUPAC NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1ccnn1Cc1cccc(Br)c1)C1CC=CCC1
InChIInChI=1S/C17H18BrN3O/c18-15-8-4-5-13(11-15)12-21-16(9-10-19-21)20-17(22)14-6-2-1-3-7-14/h1-2,4-5,8-11,14H,3,6-7,12H2,(H,20,22)
InChIKeyXJIUBSORHXMLRZ-UHFFFAOYSA-N
XLogP3.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide
CID 120788298
(1R)-N-(2-propylpyrazol-3-yl)cyclohex-3-ene-1-carboxamide
CID 38995892
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-methylfuran-2-carboxamide
CID 47047247
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-methyl-3-(methylamino)propanamide
CID 119732827
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55776717
N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]cyclohex-3-ene-1-carboxamide
CID 43068255
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbutanamide
CID 112845525
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 55776817
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(2,5-dimethylphenoxy)acetamide
CID 55776337
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55776746
N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]cyclobutanecarboxamide
CID 38996984
N-[(3-bromophenyl)methyl]cyclopent-3-ene-1-carboxamide
CID 64767366

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide (CID 47047221) is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide is O=C(Nc1ccnn1Cc1cccc(Br)c1)C1CC=CCC1.
What is the InChIKey of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is XJIUBSORHXMLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O/c18-15-8-4-5-13(11-15)12-21-16(9-10-19-21)20-17(22)14-6-2-1-3-7-14/h1-2,4-5,8-11,14H,3,6-7,12H2,(H,20,22).
What are the key properties of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide?
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 360.26 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 47047221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).